#### Component 6 (Correlation 1): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 0.577 B-O (freq: 1) 0.577 B-C (freq: 1) 0.577 >= 1 B (freq: 1) # Non null, positive weight on side effects 0.5 postherpetic.neuralgia (freq: 1) 0.5 bilateral.hearing.loss (freq: 1) 0.5 failure.to.thrive (freq: 1) 0.5 aspergillosis (freq: 1) # High scoring drugs (substructures) 51.556 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN -0.058 carbenicillin indanyl sodium 2575 DB00415 Anti-Bacterial Agents.Penicillins J01CA01.J01CA02.J01CA06.J01CA14.J01CA15.S01AA19 Not Available -0.058 LCBF 3956 DB00447 Anti-Bacterial Agents.Anti-Infective Agents.Antibiotics J01DC08 Not Available -0.058 cephalexin 2666 DB00567 Anti-Bacterial Agents.Cephalosporins J01DB01 Not Available -0.058 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available -0.058 ceftazidime 2650 DB00438 Anti-Bacterial Agents J01DD02 Not Available -0.058 cefprozil 2646 DB01150 Anti-Bacterial Agents.Cephalosporins J01DC10 Not Available -0.058 cefoxitin 2637 DB01331 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DC01 Not Available -0.058 cefoperazone 2629 DB01329 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD12 ALBU_HUMAN -0.058 cefadroxil 2610 DB01140 Anti-Bacterial Agents.Cephalosporins J01DB05 S15A1_HUMAN S15A2_HUMAN -0.058 cefaclor 2609 DB00833 Anti-Bacterial Agents.Cephalosporins J01DC04 Not Available -0.058 cefditoren 9571074 DB01066 Anti-Bacterial Agents J01DD16 Not Available -0.058 cefdinir 6398970 DB00535 Anti-Bacterial Agents.Anti-Infectives J01DD15 PERM_HUMAN -0.058 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available -0.058 cefixime 2675 DB00671 Anti-Bacterial Agents.Cephalosporins J01DD08 Not Available -0.058 ceftriaxone 2656 DB01212 Anti-Bacterial Agents.Cephalosporins J01DD04 Not Available -0.058 ceftizoxime 2655 DB01332 Anti-Bacterial Agents.Cephalosporins J01DD07 Not Available -0.058 cephem 2654 DB01415 Anti-Bacterial Agents.Cephalosporins J01DD14 S15A1_HUMAN -0.058 cefotaxime 2631 DB00493 Anti-Bacterial Agents J01DD01 Not Available -0.058 cefepime 2622 DB01413 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DE01 Not Available -0.058 aztreonam 2274 DB00355 Anti-Bacterial Agents J01DF01 Not Available -0.058 cefotetan 50614 DB01330 Anti-Bacterial Agents J01DC05 Not Available -0.058 cephradine 2673 DB01333 Anti-Bacterial Agents J01DB09 Not Available -0.058 cefazolin 2617 DB01327 Anti-Bacterial Agents.Cephalosporins J01DB04 MRP4_HUMAN ALBU_HUMAN PON1_HUMAN -0.058 ertapenem 150610 DB00303 Anti-Bacterial Agents.Antibacterial Agents J01DH03 Not Available -0.058 piperacillin 4834 DB00319 Anti-Bacterial Agents.Penicillins J01CA12 Not Available -0.058 penicillin V 4730 DB00417 Anti-Bacterial Agents.Penicillins J01CE02.J01CE10 Not Available -0.058 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available -0.058 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available # High scoring drugs (side-effects) 59.532 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN -0.067 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available -0.067 cefdinir 6398970 DB00535 Anti-Bacterial Agents.Anti-Infectives J01DD15 PERM_HUMAN -0.067 cephem 2654 DB01415 Anti-Bacterial Agents.Cephalosporins J01DD14 S15A1_HUMAN -0.067 cefprozil 2646 DB01150 Anti-Bacterial Agents.Cephalosporins J01DC10 Not Available -0.067 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available -0.067 cefditoren 9571074 DB01066 Anti-Bacterial Agents J01DD16 Not Available -0.067 cefadroxil 2610 DB01140 Anti-Bacterial Agents.Cephalosporins J01DB05 S15A1_HUMAN S15A2_HUMAN -0.067 cefixime 2675 DB00671 Anti-Bacterial Agents.Cephalosporins J01DD08 Not Available -0.067 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available -0.067 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available -0.067 cefoxitin 2637 DB01331 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DC01 Not Available -0.067 cefazolin 2617 DB01327 Anti-Bacterial Agents.Cephalosporins J01DB04 MRP4_HUMAN ALBU_HUMAN PON1_HUMAN -0.067 penicillin G 2349 DB01053 Anti-Bacterial Agents.Penicillins J01CE01.J01CE02.J01CE10.S01AA14 Not Available -0.067 ceftriaxone 2656 DB01212 Anti-Bacterial Agents.Cephalosporins J01DD04 Not Available -0.067 ceftazidime 2650 DB00438 Anti-Bacterial Agents J01DD02 Not Available -0.067 cefotetan 50614 DB01330 Anti-Bacterial Agents J01DC05 Not Available -0.067 ceftizoxime 2655 DB01332 Anti-Bacterial Agents.Cephalosporins J01DD07 Not Available -0.067 cefepime 2622 DB01413 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DE01 Not Available -0.067 cephalexin 2666 DB00567 Anti-Bacterial Agents.Cephalosporins J01DB01 Not Available -0.067 azithromycin 2269 DB00207 Anti-Bacterial Agents.Other Macrolides J01FA10 Not Available -0.067 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN -0.067 ampicillin 2173 DB00415 Anti-Bacterial Agents.Penicillins J01CA01.J01CA02.J01CA06.J01CA14.J01CA15.S01AA19 Not Available -0.067 cefaclor 2609 DB00833 Anti-Bacterial Agents.Cephalosporins J01DC04 Not Available -0.067 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN -0.067 metronidazole 4173 DB00916 Anti-Infective Agents.Anti-Infectives.Antiprotozoal Agents.Antiprotozoals.Radiation-Sensitizing Agents A01AB17.D06BX01.G01AF01.J01XD01.P01AB01 Not Available -0.067 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.067 sulfisoxazole 5344 DB00263 Anti-Infective Agents.Anti-Infectives.Sulfonamides J01EB05 Not Available -0.067 sulfasalazine 5353980 DB00795 Anti-Infective Agents.Anti-Inflammatory Agents, Non-Steroidal.Antirheumatic Agents.Gastrointestinal Agents.Sulfonamides A07EC01 THIL_HUMAN XCT_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.058 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN -0.058 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.058 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.058 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.058 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.058 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.058 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.058 chlordiazepoxide 2712 DB00475 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA02 GBRA1_HUMAN -0.058 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.058 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.058 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.058 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.058 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.058 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.058 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.058 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.058 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.058 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.058 estazolam 3261 DB01215 Anti-anxiety Agents.Anticonvulsants.GABA Modulators N05CD04 BZRP_HUMAN -0.058 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.058 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.058 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.058 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.058 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.058 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.058 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.058 ketotifen 3827 DB00920 Anti-Allergic Agents.Antipruritics.Histamine H1 Antagonists R06AX17.S01GX08 PDE7A_HUMAN HRH1_HUMAN PDE7B_HUMAN -0.058 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.058 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN # Low scoring drugs (side-effects) -0.067 chlorambucil 2708 DB00291 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AA02 Not Available -0.067 5-fluorocytosine 3366 DB01099 Antifungal Agents.Antifungals.Antimetabolites D01AE21.J02AX01 DNMT1_HUMAN -0.067 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.067 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN -0.067 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.067 oxazepam 4616 DB00842 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05BA04 GBRA1_HUMAN ALBU_HUMAN -0.067 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.067 paroxetine 4691 DB00715 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB05 SC6A4_HUMAN SC6A2_HUMAN 5HT2A_HUMAN -0.067 bicarbonate 767 DB01390 Antidiarrheals Not Available Not Available -0.067 promethazine 4927 DB01069 Anti-Allergic Agents.Antipruritics.Histamine H1 Antagonists.Phenothiazine Derivatives D04AA10.R06AD02.R06AD05 CALM_HUMAN DRD2_HUMAN HRH1_HUMAN ACM4_HUMAN ACM1_HUMAN ACM5_HUMAN ADA1A_HUMAN 5HT2A_HUMAN ACM2_HUMAN ACM3_HUMAN -0.067 lithium 28112 DB01356 Not Available D11AX04.N05AN01 IMPA2_HUMAN IMPA1_HUMAN CTNB1_HUMAN GSK3B_HUMAN INPP_HUMAN -0.067 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.067 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.067 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN -0.067 valacyclovir 5647 DB00577 Antiviral Agents.Prodrugs J05AB11 Not Available -0.067 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.067 BCNU 2578 DB00262 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AD01 GSHR_HUMAN -0.067 memantine 4054 DB01043 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agents.Excitatory Amino Acid Antagonists N06DX01 NMD3A_HUMAN NMDE1_HUMAN NMDE2_HUMAN -0.067 pentobarbital 4737 DB00312 Adjuvants, Anesthesia.Barbiturates.GABA Modulators.Hypnotics and Sedatives N05CA01 GBRA1_HUMAN -0.067 secobarbital 5193 DB00418 Adjuvants.Adjuvants, Anesthesia.Barbiturates.GABA Modulators.Hypnotics and Sedatives N05CA06 GBRA1_HUMAN -0.067 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.067 methsuximide 6476 DB05246 Anticonvulsants Not Available Not Available -0.067 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -0.067 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.067 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.067 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.067 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.067 procarbazine 4915 DB01168 Antineoplastic Agents L01XB01 Not Available -0.067 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN #### Component 12 (Correlation 1): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 2 Na (freq: 1) 0.004 >= 1 Gd (freq: 5) 0.004 >= 1 Na (freq: 5) # Non null, positive weight on side effects 0.577 phantom.limb.pain (freq: 1) 0.577 incomplete.right.bundle.branch.block (freq: 1) 0.577 trifascicular.block (freq: 1) # High scoring drugs (substructures) 29.871 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available 0.019 Gd-EOB-DTPA 450096 Not Available Not Available Not Available Not Available 0.019 gold sodium thiomalate 11954225 Not Available Not Available Not Available Not Available 0.019 gadoversetamide 444013 DB00538 Contrast Agents.Contrast Media V08CA06 Not Available 0.019 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available 0.019 gadoteridol 60714 DB00597 Contrast Agents.Contrast Media V08CA04 Not Available 0.019 sodium acetate 22507 Not Available Not Available Not Available Not Available 0.019 sodium bicarbonate 8953 DB01390 Antidiarrheals Not Available Not Available 0.019 NaCl 5234 Not Available Not Available Not Available Not Available -0.034 cefoperazone 2629 DB01329 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD12 ALBU_HUMAN -0.034 cefotetan 50614 DB01330 Anti-Bacterial Agents J01DC05 Not Available -0.034 cefazolin 2617 DB01327 Anti-Bacterial Agents.Cephalosporins J01DB04 MRP4_HUMAN ALBU_HUMAN PON1_HUMAN -0.034 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.034 olmesartan medoxomil 130881 DB00275 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA08 AGTR1_HUMAN -0.034 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN -0.034 ribavirin 5064 DB00811 Antimetabolites.Antiviral Agents J05AB04 ENPP1_HUMAN 5NTC_HUMAN IMDH1_HUMAN -0.034 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available -0.034 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.034 valsartan 5650 DB00177 Angiotensin II Receptor Antagonists.Antihypertensive Agents C09CA03 AGTR1_HUMAN -0.034 terconazole 5404 DB00251 Antifungal Agents.Antifungals G01AG02 CP51A_HUMAN -0.034 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.034 losartan 3961 DB00678 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Anti-Arrhythmia Agents.Antiarrhythmic Agents.Antihypertensive Agents C09CA01 AGTR1_HUMAN -0.034 letrozole 3902 DB01006 Antineoplastic Agents.Aromatase Inhibitors L02BG04 ESR1_HUMAN ERBB2_HUMAN CP19A_HUMAN -0.034 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN -0.034 irbesartan 3749 DB01029 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA04 AGTR1_HUMAN ANGT_HUMAN JUN_HUMAN -0.034 hydralazine 3637 DB01275 Antihypertensive Agents.Vasodilator Agents C02DB01.C02DB02 AOC3_HUMAN P4HA1_HUMAN -0.034 fluconazole 3365 DB00196 Antifungal Agents.Antifungals D01AC15.J02AC01 CP51A_HUMAN -0.034 candesartan 2541 DB00796 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA06 AGTR1_HUMAN -0.034 anastrozole 2187 DB01217 Antineoplastic Agents.Antineoplastic Agents, Hormonal.Aromatase Inhibitors L02BG03 CP19A_HUMAN # High scoring drugs (side-effects) 51.556 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available -0.058 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN -0.058 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN -0.058 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available -0.058 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.058 estazolam 3261 DB01215 Anti-anxiety Agents.Anticonvulsants.GABA Modulators N05CD04 BZRP_HUMAN -0.058 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.058 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN -0.058 norfloxacin 4539 DB01059 Anti-Bacterial Agents.Anti-Infectives.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA06.S01AX12 TOP2A_HUMAN -0.058 lomefloxacin 3948 DB00978 Anti-Infective Agents.Anti-Infective Agents, Urinary.Antitubercular Agents.Photosensitizing Agents J01MA07.S01AX17 TOP2A_HUMAN -0.058 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.058 sertraline 5203 DB01104 Antidepressants.Antidepressive Agents.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB06 SC6A4_HUMAN CP3A3_HUMAN 5HT1A_HUMAN -0.058 temozolomide 5394 DB00853 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AX03 Not Available -0.058 oxaliplatin 4609 DB00526 Antineoplastic Agents L01XA03 Not Available -0.058 capecitabine 60953 DB01101 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Prodrugs L01BC06 TYSY_HUMAN DPYD_HUMAN -0.058 donepezil 3152 DB00843 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA02 ACES_HUMAN 5HT2A_HUMAN -0.058 sumatriptan 5358 DB00669 Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC01 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT2B_HUMAN -0.058 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN -0.058 ioversol 3741 Not Available Not Available Not Available Not Available -0.058 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN -0.058 cefoxitin 2637 DB01331 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DC01 Not Available -0.058 D-penicillamine 4727 DB00859 Antidotes.Antirheumatic Agents.Chelating Agents M01CC01 CASP1_HUMAN KV3G_HUMAN -0.058 busulfan 2478 DB01008 Alkylating Agents.Antineoplastic Agents.Antineoplastic Agents, Alkylating.Immunosuppressive Agents.Myeloablative Agonists L01AB01 Not Available -0.058 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN -0.058 gentamicin 3467 DB00798 Anti-Bacterial Agents.Protein Synthesis Inhibitors D06AX07.J01GB03.S01AA11.S02AA14.S03AA06 LRP2_HUMAN -0.058 timolol 5478 DB00373 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents C07AA06.S01ED01 ADRB1_HUMAN ADRB2_HUMAN -0.058 Ets 3154 DB00869 Antihypertensive Agents.Carbonic Anhydrase Inhibitors S01EC03 CAH2_HUMAN -0.058 betaxolol 2369 DB00195 Adrenergic beta-Antagonists.Antihypertensive Agents.EENT Drugs.Sympatholytics C07AB05.S01ED02 ADRB1_HUMAN -0.058 telithromycin 3002190 DB00976 Anti-Bacterial Agents.Ketolides J01FA15 CP3A3_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.034 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.034 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.034 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.034 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.034 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.034 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.034 chlordiazepoxide 2712 DB00475 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA02 GBRA1_HUMAN -0.034 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.034 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.034 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.034 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.034 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.034 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.034 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.034 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.034 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.034 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.034 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.034 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.034 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.034 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.034 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.034 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.034 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.034 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.034 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.034 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.034 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.034 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN # Low scoring drugs (side-effects) -0.058 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.058 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.058 bicarbonate 767 DB01390 Antidiarrheals Not Available Not Available -0.058 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.058 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.058 N-0437 57537 Not Available Not Available Not Available Not Available -0.058 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.058 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.058 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.058 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.058 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.058 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.058 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.058 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.058 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.058 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.058 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.058 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.058 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.058 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.058 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.058 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.058 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.058 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.058 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.058 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN -0.058 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.058 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.058 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN #### Component 19 (Correlation 0.999): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 0.707 Al-H (freq: 1) 0.707 >= 1 Li (freq: 1) # Non null, positive weight on side effects 0.705 toxic.goiter (freq: 1) 0.705 nontoxic.goiter (freq: 1) 0.079 organic.brain.syndrome (freq: 3) # High scoring drugs (substructures) 42.095 lithium 28112 DB01356 Not Available D11AX04.N05AN01 IMPA2_HUMAN IMPA1_HUMAN CTNB1_HUMAN GSK3B_HUMAN INPP_HUMAN -0.047 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.047 buserelin 42615 Not Available Not Available Not Available Not Available -0.047 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.047 verteporfin 5362420 DB00460 Antineoplastic Agents.Antineovascularisation Agents.Photosensitizing Agents S01LA01 Not Available -0.047 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.047 vitamin B12 2891 DB00115 Antianemic Agents.Essential Vitamin.Vitamins (Vitamin B Complex) B03BA01.B03BB01 AMNLS_HUMAN TCO1_HUMAN MTRR_HUMAN TCO2_HUMAN MMAA_HUMAN MMAB_HUMAN CUBN_HUMAN MUTA_HUMAN MMAC_HUMAN -0.047 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available -0.047 nimodipine 4497 DB00393 Antihypertensive Agents.Calcium Channel Blockers.Vasodilator Agents C08CA06 CCG1_HUMAN -0.047 nifedipine 4485 DB01115 Calcium Channel Blockers.Dihydropyridines.Tocolytic Agents.Vasodilator Agents C08CA05 CAC2D_HUMAN -0.047 nicardipine 4473 DB00622 Antiarrhythmic Agents.Antihypertensive Agents.Calcium Channel Blockers.Dihydropyridines.Vasodilator Agents C08CA04 CAC1C_HUMAN MDR1_HUMAN ABCG2_HUMAN -0.047 isradipine 3784 DB00270 Antihypertensive Agents.Calcium Channel Blockers.Vasodilator Agents C08CA03 CAC2D_HUMAN CAC1C_HUMAN -0.047 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN -0.047 sulfisoxazole 5344 DB00263 Anti-Infective Agents.Anti-Infectives.Sulfonamides J01EB05 Not Available -0.047 azathioprine 2265 DB00993 Antimetabolites.Antimetabolites, Antineoplastic.Antirheumatic Agents.Immunosuppressive Agents L04AX01 AMPD3_HUMAN HPRT_HUMAN PUR1_HUMAN IMDH1_HUMAN IMDH2_HUMAN GUAA_HUMAN GMPR1_HUMAN GMPR2_HUMAN PUR8_HUMAN B1AQM5_HUMAN AMPD1_HUMAN AMPD2_HUMAN -0.047 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available -0.047 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available -0.047 danazol 2949 DB01406 Estrogen Antagonists G03XA01 ESR1_HUMAN GNRHR_HUMAN GNRR2_HUMAN SHBG_HUMAN CCL2_HUMAN -0.047 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN -0.047 entacapone 4659568 DB00494 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX02 COMT_HUMAN -0.047 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available -0.047 nilutamide 4493 DB00665 Androgen Antagonists.Antineoplastic Agents L02BB02 ADA1A_HUMAN ANDR_HUMAN -0.047 dantrolene 2951 DB01219 Muscle Relaxants, Central M03CA01 RYR1_HUMAN ALBU_HUMAN -0.047 chloramphenicol 298 DB00446 Anti-Bacterial Agents.Protein Synthesis Inhibitors D06AX02.D10AF03.G01AA05.J01BA01.S01AA01.S02AA01.S03AA08 DAF_HUMAN -0.047 tinidazole 5479 DB00911 Alkylating Agents.Anti-Infectives.Antiprotozoals.Antitrichomonal Agents J01XD02.P01AB02 Not Available -0.047 9-hydroxyrisperidone 115237 DB01267 Antipsychotic Agents N05AX13 DRD2_HUMAN 5HT2A_HUMAN -0.047 zonisamide 5734 DB00909 Anticonvulsants.Antioxidants N03AX15 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN -0.047 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN -0.047 leflunomide 3899 DB01097 Adjuvants.Anti-inflammatory Agents.Antineoplastic Agents.Antiparasitic Agents.Antirheumatic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents L04AA13 PYRD_HUMAN LOX5_HUMAN # High scoring drugs (side-effects) 43.317 lithium 28112 DB01356 Not Available D11AX04.N05AN01 IMPA2_HUMAN IMPA1_HUMAN CTNB1_HUMAN GSK3B_HUMAN INPP_HUMAN 1.306 gentamicin 3467 DB00798 Anti-Bacterial Agents.Protein Synthesis Inhibitors D06AX07.J01GB03.S01AA11.S02AA14.S03AA06 LRP2_HUMAN 1.306 memantine 4054 DB01043 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agents.Excitatory Amino Acid Antagonists N06DX01 NMD3A_HUMAN NMDE1_HUMAN NMDE2_HUMAN -0.052 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.052 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN -0.052 buserelin 42615 Not Available Not Available Not Available Not Available -0.052 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.052 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.052 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN -0.052 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.052 leflunomide 3899 DB01097 Adjuvants.Anti-inflammatory Agents.Antineoplastic Agents.Antiparasitic Agents.Antirheumatic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents L04AA13 PYRD_HUMAN LOX5_HUMAN -0.052 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available -0.052 nifedipine 4485 DB01115 Calcium Channel Blockers.Dihydropyridines.Tocolytic Agents.Vasodilator Agents C08CA05 CAC2D_HUMAN -0.052 9-hydroxyrisperidone 115237 DB01267 Antipsychotic Agents N05AX13 DRD2_HUMAN 5HT2A_HUMAN -0.052 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN -0.052 demeclocycline 2983 DB00618 Anti-Bacterial Agents.Tetracyclines D06AA01.J01AA01 Not Available -0.052 oxytetracycline 4645 DB00595 Anti-Bacterial Agents.Tetracyclines D06AA03.G01AA07.J01AA06.S01AA04 Not Available -0.052 diclofenac 3032 DB00586 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) D11AX18.M01AB05.M02AA15.S01BC03 PGH1_HUMAN PGH2_HUMAN TTHY_HUMAN -0.052 clopidogrel 2806 DB00758 Antiplatelet Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors B01AC04 P2Y12_HUMAN CP3A3_HUMAN LYAM3_HUMAN -0.052 tetracycline 5412 DB00759 Anti-Bacterial Agents.Antiprotozoals.Protein Synthesis Inhibitors.Tetracyclines A01AB13.A01AB21.D06AA02.D06AA03.D06AA04.G01AA07.J01AA03.J01AA06.J01AA07.J01AA09.S01AA02.S01AA04.S01AA09.S02AA08.S03AA02 PRIO_HUMAN -0.052 buspirone 2477 DB00490 Anti-anxiety Agents.Anxiolytics sedatives and hypnotics.Serotonin Agonists N05BE01 5HT1A_HUMAN DRD2_HUMAN -0.052 warfarin 6691 DB00682 Anticoagulants.Coumarin and Indandione Derivatives.Rodenticides B01AA03 VKOR1_HUMAN THRB_HUMAN VKORL_HUMAN -0.052 doxycycline 3161 DB00254 Anti-Bacterial Agents.Antimalarials.Tetracyclines A01AB22.J01AA02 Not Available -0.052 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.052 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN -0.052 dexamethasone 3003 DB01234 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Antineoplastic Agents, Hormonal.Glucocorticoids A01AC02.C05AA09.D07AB19.D07XB05.D10AA03.H02AB02.R01AD03.S01BA01.S01CB01.S02BA06.S03BA01 GCR_HUMAN ANXA1_HUMAN NOS2A_HUMAN SDF1_HUMAN DAX1_HUMAN NFKB1_HUMAN -0.052 ibuprofen 3672 DB01050 Analgesics.Analgesics, Non-Narcotic.Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) C01EB16.G02CC01.M01AE01.M01AE14.M02AA13 PGH1_HUMAN PGH2_HUMAN ALBU_HUMAN -0.052 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN -0.052 retinoic acid 5538 DB00755 Antineoplastic Agents.Cell Stimulants and Proliferants.Keratolytic Agents D10AD01.D10AD04.D10AD51.D10BA01.L01XX14.L01XX22 RARG1_HUMAN RXRB_HUMAN AL1A1_HUMAN RARG2_HUMAN RAI3_HUMAN RXRG_HUMAN DAX1_HUMAN AL1A2_HUMAN TIG1_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.047 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.047 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.047 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.047 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.047 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.047 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.047 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.047 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.047 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.047 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.047 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.047 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.047 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.047 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.047 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.047 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.047 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.047 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.047 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.047 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.047 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.047 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.047 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.047 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.047 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.047 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.047 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.047 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.047 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN # Low scoring drugs (side-effects) -0.052 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.052 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.052 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.052 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.052 N-0437 57537 Not Available Not Available Not Available Not Available -0.052 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.052 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.052 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.052 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.052 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.052 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.052 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.052 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.052 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.052 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.052 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.052 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.052 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.052 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.052 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.052 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.052 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.052 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.052 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN -0.052 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.052 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.052 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.052 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.052 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN #### Component 20 (Correlation 0.999): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 C(~Br)(:N) (freq: 1) 0.002 Br-C-C-C:C (freq: 5) 0.002 Br-C:C:C-C (freq: 5) 0.002 Br-C-C-C (freq: 5) 0.002 Br-C:C-C (freq: 5) 0.002 C(~Br)(:C) (freq: 5) # Non null, positive weight on side effects 0.705 pregnancy.induced.hypertension (freq: 1) 0.705 toxemia.of.pregnancy (freq: 1) 0.079 prolactinoma (freq: 2) # High scoring drugs (substructures) 29.871 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN 0.072 brimonidine 2435 DB00484 Adrenergic alpha-Agonists.Antihypertensive Agents.EENT Drugs S01EA05 ADA2A_HUMAN ADA2B_HUMAN ADA2C_HUMAN 0.072 pinaverium bromide 40704 Not Available Not Available Not Available Not Available 0.072 bretylium 2431 DB01158 Adrenergic Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents C01BD02 ADRB1_HUMAN ADRB2_HUMAN AT1A1_HUMAN 0.072 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.034 lithium 28112 DB01356 Not Available D11AX04.N05AN01 IMPA2_HUMAN IMPA1_HUMAN CTNB1_HUMAN GSK3B_HUMAN INPP_HUMAN -0.034 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.034 buserelin 42615 Not Available Not Available Not Available Not Available -0.034 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.034 verteporfin 5362420 DB00460 Antineoplastic Agents.Antineovascularisation Agents.Photosensitizing Agents S01LA01 Not Available -0.034 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.034 vitamin B12 2891 DB00115 Antianemic Agents.Essential Vitamin.Vitamins (Vitamin B Complex) B03BA01.B03BB01 AMNLS_HUMAN TCO1_HUMAN MTRR_HUMAN TCO2_HUMAN MMAA_HUMAN MMAB_HUMAN CUBN_HUMAN MUTA_HUMAN MMAC_HUMAN -0.034 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available -0.034 nimodipine 4497 DB00393 Antihypertensive Agents.Calcium Channel Blockers.Vasodilator Agents C08CA06 CCG1_HUMAN -0.034 nifedipine 4485 DB01115 Calcium Channel Blockers.Dihydropyridines.Tocolytic Agents.Vasodilator Agents C08CA05 CAC2D_HUMAN -0.034 nicardipine 4473 DB00622 Antiarrhythmic Agents.Antihypertensive Agents.Calcium Channel Blockers.Dihydropyridines.Vasodilator Agents C08CA04 CAC1C_HUMAN MDR1_HUMAN ABCG2_HUMAN -0.034 isradipine 3784 DB00270 Antihypertensive Agents.Calcium Channel Blockers.Vasodilator Agents C08CA03 CAC2D_HUMAN CAC1C_HUMAN -0.034 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN -0.034 sulfisoxazole 5344 DB00263 Anti-Infective Agents.Anti-Infectives.Sulfonamides J01EB05 Not Available -0.034 azathioprine 2265 DB00993 Antimetabolites.Antimetabolites, Antineoplastic.Antirheumatic Agents.Immunosuppressive Agents L04AX01 AMPD3_HUMAN HPRT_HUMAN PUR1_HUMAN IMDH1_HUMAN IMDH2_HUMAN GUAA_HUMAN GMPR1_HUMAN GMPR2_HUMAN PUR8_HUMAN B1AQM5_HUMAN AMPD1_HUMAN AMPD2_HUMAN -0.034 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available -0.034 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available -0.034 danazol 2949 DB01406 Estrogen Antagonists G03XA01 ESR1_HUMAN GNRHR_HUMAN GNRR2_HUMAN SHBG_HUMAN CCL2_HUMAN -0.034 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN -0.034 entacapone 4659568 DB00494 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX02 COMT_HUMAN -0.034 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available -0.034 nilutamide 4493 DB00665 Androgen Antagonists.Antineoplastic Agents L02BB02 ADA1A_HUMAN ANDR_HUMAN -0.034 dantrolene 2951 DB01219 Muscle Relaxants, Central M03CA01 RYR1_HUMAN ALBU_HUMAN -0.034 chloramphenicol 298 DB00446 Anti-Bacterial Agents.Protein Synthesis Inhibitors D06AX02.D10AF03.G01AA05.J01BA01.S01AA01.S02AA01.S03AA08 DAF_HUMAN # High scoring drugs (side-effects) 43.622 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN 1.61 clomiphene citrate 2800 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.051 lithium 28112 DB01356 Not Available D11AX04.N05AN01 IMPA2_HUMAN IMPA1_HUMAN CTNB1_HUMAN GSK3B_HUMAN INPP_HUMAN -0.051 gentamicin 3467 DB00798 Anti-Bacterial Agents.Protein Synthesis Inhibitors D06AX07.J01GB03.S01AA11.S02AA14.S03AA06 LRP2_HUMAN -0.051 memantine 4054 DB01043 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agents.Excitatory Amino Acid Antagonists N06DX01 NMD3A_HUMAN NMDE1_HUMAN NMDE2_HUMAN -0.051 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.051 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN -0.051 buserelin 42615 Not Available Not Available Not Available Not Available -0.051 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.051 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.051 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN -0.051 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.051 leflunomide 3899 DB01097 Adjuvants.Anti-inflammatory Agents.Antineoplastic Agents.Antiparasitic Agents.Antirheumatic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents L04AA13 PYRD_HUMAN LOX5_HUMAN -0.051 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available -0.051 nifedipine 4485 DB01115 Calcium Channel Blockers.Dihydropyridines.Tocolytic Agents.Vasodilator Agents C08CA05 CAC2D_HUMAN -0.051 9-hydroxyrisperidone 115237 DB01267 Antipsychotic Agents N05AX13 DRD2_HUMAN 5HT2A_HUMAN -0.051 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN -0.051 demeclocycline 2983 DB00618 Anti-Bacterial Agents.Tetracyclines D06AA01.J01AA01 Not Available -0.051 oxytetracycline 4645 DB00595 Anti-Bacterial Agents.Tetracyclines D06AA03.G01AA07.J01AA06.S01AA04 Not Available -0.051 diclofenac 3032 DB00586 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) D11AX18.M01AB05.M02AA15.S01BC03 PGH1_HUMAN PGH2_HUMAN TTHY_HUMAN -0.051 clopidogrel 2806 DB00758 Antiplatelet Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors B01AC04 P2Y12_HUMAN CP3A3_HUMAN LYAM3_HUMAN -0.051 tetracycline 5412 DB00759 Anti-Bacterial Agents.Antiprotozoals.Protein Synthesis Inhibitors.Tetracyclines A01AB13.A01AB21.D06AA02.D06AA03.D06AA04.G01AA07.J01AA03.J01AA06.J01AA07.J01AA09.S01AA02.S01AA04.S01AA09.S02AA08.S03AA02 PRIO_HUMAN -0.051 buspirone 2477 DB00490 Anti-anxiety Agents.Anxiolytics sedatives and hypnotics.Serotonin Agonists N05BE01 5HT1A_HUMAN DRD2_HUMAN -0.051 warfarin 6691 DB00682 Anticoagulants.Coumarin and Indandione Derivatives.Rodenticides B01AA03 VKOR1_HUMAN THRB_HUMAN VKORL_HUMAN -0.051 doxycycline 3161 DB00254 Anti-Bacterial Agents.Antimalarials.Tetracyclines A01AB22.J01AA02 Not Available -0.051 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.051 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN -0.051 dexamethasone 3003 DB01234 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Antineoplastic Agents, Hormonal.Glucocorticoids A01AC02.C05AA09.D07AB19.D07XB05.D10AA03.H02AB02.R01AD03.S01BA01.S01CB01.S02BA06.S03BA01 GCR_HUMAN ANXA1_HUMAN NOS2A_HUMAN SDF1_HUMAN DAX1_HUMAN NFKB1_HUMAN -0.051 ibuprofen 3672 DB01050 Analgesics.Analgesics, Non-Narcotic.Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) C01EB16.G02CC01.M01AE01.M01AE14.M02AA13 PGH1_HUMAN PGH2_HUMAN ALBU_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.034 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.034 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.034 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.034 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.034 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.034 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.034 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.034 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.034 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.034 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.034 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.034 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.034 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.034 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.034 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.034 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.034 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.034 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.034 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.034 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.034 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.034 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.034 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.034 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.034 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.034 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.034 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.034 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.034 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN # Low scoring drugs (side-effects) -0.051 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.051 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.051 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.051 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.051 N-0437 57537 Not Available Not Available Not Available Not Available -0.051 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.051 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.051 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.051 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.051 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.051 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.051 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.051 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.051 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.051 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.051 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.051 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.051 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.051 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.051 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.051 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.051 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.051 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.051 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.051 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.051 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.051 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.051 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN -0.051 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN #### Component 29 (Correlation 0.979): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 0.707 OC1CCC(S)CC1 (freq: 2) 0.707 Oc1ccc(S)cc1 (freq: 2) # Non null, positive weight on side effects 0.969 global.amnesia (freq: 2) 0.174 Ejaculation.Premature (freq: 4) 0.127 reflux.esophagitis (freq: 5) 0.093 vascular.anomaly (freq: 6) 0.067 vitreous.detachment (freq: 7) 0.027 eye.redness (freq: 9) 0.027 cerebral.thrombosis (freq: 9) 0.004 coronary.artery.disease (freq: 42) 0.001 priapism (freq: 43) # High scoring drugs (substructures) 29.749 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN 29.749 vardenafil 110634 DB00862 Anti-Impotence Agents.Phosphodiesterase Inhibitors.Vasoconstrictor Agents G04BE09 PDE5A_HUMAN -0.067 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available -0.067 sodium bicarbonate 8953 DB01390 Antidiarrheals Not Available Not Available -0.067 NaCl 5234 Not Available Not Available Not Available Not Available -0.067 Gd-EOB-DTPA 450096 Not Available Not Available Not Available Not Available -0.067 gold sodium thiomalate 11954225 Not Available Not Available Not Available Not Available -0.067 gadoversetamide 444013 DB00538 Contrast Agents.Contrast Media V08CA06 Not Available -0.067 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.067 gadoteridol 60714 DB00597 Contrast Agents.Contrast Media V08CA04 Not Available -0.067 sodium acetate 22507 Not Available Not Available Not Available Not Available -0.067 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN -0.067 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.067 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN -0.067 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available -0.067 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN -0.067 prazosin 4893 DB00457 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Antihypertensive Agents C02CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN -0.067 pantoprazole 4679 DB00213 Anti-Ulcer Agents.Proton-pump Inhibitors A02BC02 AT1A1_HUMAN AT12A_HUMAN ATP4A_HUMAN -0.067 omeprazole 4594 DB00338 Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC01.A02BC05 ATP4A_HUMAN -0.067 terconazole 5404 DB00251 Antifungal Agents.Antifungals G01AG02 CP51A_HUMAN -0.067 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.067 ads 5462337 DB01250 Anti-Inflammatory Agents, Non-Steroidal.Gastrointestinal Agents A07EC03 Not Available -0.067 erlotinib 176870 DB00530 Protein Kinase Inhibitors L01XE03 EGFR_HUMAN -0.067 dofetilide 71329 DB00204 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Potassium Channel Blockers C01BD04 KCNK2_HUMAN KCNH2_HUMAN IRK12_HUMAN -0.067 topotecan 5515 DB01030 Antineoplastic Agents.Enzyme Inhibitors L01XX17 TOP1M_HUMAN TOP1_HUMAN ABCG2_HUMAN -0.067 terazosin 5401 DB01162 Adrenergic alpha-Antagonists.Antineoplastic Agents.Platelet Aggregation Inhibitors G04CA03 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN -0.067 ketoconazole 3823 DB01026 Antifungal Agents.Antifungals D01AC08.G01AF11.J02AB02 CP51A_HUMAN -0.067 irinotecan 3750 DB00762 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Enzyme Inhibitors.Parasympathomimetics.Prodrugs.Radiation-Sensitizing Agents L01XX19 TOP1M_HUMAN TOP1_HUMAN -0.067 indomethacin 3715 DB00328 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cardiovascular Agents.Cyclooxygenase Inhibitors.Gout Suppressants.Nonsteroidal Antiinflammatory Agents (NSAIDs).Tocolytic Agents C01EB03.M01AB01 PGH1_HUMAN PGH2_HUMAN # High scoring drugs (side-effects) 24.927 vardenafil 110634 DB00862 Anti-Impotence Agents.Phosphodiesterase Inhibitors.Vasoconstrictor Agents G04BE09 PDE5A_HUMAN 22.525 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN 2.502 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN 2.502 topiramate 5514 DB00273 Anti-Obesity Agents.Anticonvulsants.Neuroprotective Agents N03AX11 GBRA1_HUMAN SCN1A_HUMAN CAH2_HUMAN CAH4_HUMAN GRIK1_HUMAN 2.502 bumetanide 2471 DB00887 Diuretics.Diuretics, Sulfamyl.Sodium Potassium Chloride Symporter Inhibitors C03CA02 S12A1_HUMAN CFTR_HUMAN S12A2_HUMAN S12A4_HUMAN S12A5_HUMAN 2.384 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 1.616 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN 1.613 telithromycin 3002190 DB00976 Anti-Bacterial Agents.Ketolides J01FA15 CP3A3_HUMAN 1.613 SU11248 5329102 DB01268 Angiogenesis Inhibitors.Antineoplastic Agents L01XE04 PGFRB_HUMAN VGFR1_HUMAN VGFR2_HUMAN VGFR3_HUMAN KIT_HUMAN FLT3_HUMAN CSF1R_HUMAN PGFRA_HUMAN RET_HUMAN 1.339 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 1.067 naproxen 1302 DB00788 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Gout Suppressants G02CC02.M01AE02.M02AA12 PGH1_HUMAN PGH2_HUMAN 1.049 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN 1.049 betaxolol 2369 DB00195 Adrenergic beta-Antagonists.Antihypertensive Agents.EENT Drugs.Sympatholytics C07AB05.S01ED02 ADRB1_HUMAN 1.049 iopromide 3736 Not Available Not Available Not Available Not Available 0.937 Ets 3154 DB00869 Antihypertensive Agents.Carbonic Anhydrase Inhibitors S01EC03 CAH2_HUMAN 0.665 clomiphene citrate 2800 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN 0.665 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN 0.665 brimonidine 2435 DB00484 Adrenergic alpha-Agonists.Antihypertensive Agents.EENT Drugs S01EA05 ADA2A_HUMAN ADA2B_HUMAN ADA2C_HUMAN 0.665 travoprost 5282226 DB00287 Antiglaucoma preparations and miotics.Antihypertensive Agents.Ophthalmologicals.Prostaglandin analogues S01EE04 PF2R_HUMAN 0.188 trazodone 5533 DB00656 Anti-anxiety Agents.Antidepressants, Second-Generation.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX05 5HT2A_HUMAN SC6A4_HUMAN SC6A2_HUMAN ADA1A_HUMAN ADA2A_HUMAN HRH1_HUMAN 5HT1A_HUMAN ADA1B_HUMAN 0.185 methotrexate 4112 DB00563 Abortifacient Agents.Abortifacient Agents, Nonsteroidal.Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Folic Acid Antagonists.Immunosuppressive Agents.Nucleic Acid Synthesis Inhibitors L01BA01.L04AX03 DYR_HUMAN ALBU_HUMAN 0.185 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN 0.185 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN 0.185 lomefloxacin 3948 DB00978 Anti-Infective Agents.Anti-Infective Agents, Urinary.Antitubercular Agents.Photosensitizing Agents J01MA07.S01AX17 TOP2A_HUMAN 0.185 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN 0.185 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available 0.185 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN 0.185 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN 0.185 nedocromil sodium 50294 DB00716 Anti-Allergic Agents.Anti-Asthmatic Agents.Anti-inflammatory Agents R01AC07.R03BC03.S01GX04 CLTR1_HUMAN CLTR2_HUMAN PD2R_HUMAN HRH1_HUMAN FPR1_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.067 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.067 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.067 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.067 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.067 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.067 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.067 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.067 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.067 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.067 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.067 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.067 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.067 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.067 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.067 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.067 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.067 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.067 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.067 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.067 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.067 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.067 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.067 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.067 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.067 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.067 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.067 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.067 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.067 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN # Low scoring drugs (side-effects) -0.087 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.087 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.087 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.087 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.087 N-0437 57537 Not Available Not Available Not Available Not Available -0.087 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.087 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.087 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.087 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.087 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.087 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.087 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.087 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.087 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.087 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.087 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.087 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.087 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.087 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.087 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.087 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.087 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.087 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.087 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.087 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.087 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.087 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN -0.087 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN -0.087 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN #### Component 55 (Correlation 0.967): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 1 unsaturated non-aromatic carbon-only ring size 9 (freq: 1) 0.008 >= 1 unsaturated non-aromatic carbon-only ring size 5 (freq: 3) # Non null, positive weight on side effects 0.944 mixed.connective.tissue.disease (freq: 1) 0.257 acute.psychosis (freq: 5) 0.171 fasciitis (freq: 7) 0.115 adenitis (freq: 9) 0.002 aseptic.meningitis (freq: 17) # High scoring drugs (substructures) 29.902 sulindac 5352 DB00605 Anti-Inflammatory Agents, Non-Steroidal.Antineoplastic Agents.Cyclooxygenase Inhibitors M01AB02 PDE2A_HUMAN PGH2_HUMAN RASH_HUMAN EGF_HUMAN ALBU_HUMAN MMP2_HUMAN ALDR_HUMAN PGH1_HUMAN MK03_HUMAN PPARD_HUMAN 0.104 biperiden 2381 DB00810 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists.Parasympatholytics N04AA02 ACHA2_HUMAN ACM1_HUMAN 0.104 abacavir 1971 DB01048 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF06 Not Available -0.034 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN -0.034 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN -0.034 granisetron 3510 DB00889 Antiemetics.Serotonin Antagonists A04AA02 5HT3R_HUMAN 5HT6R_HUMAN -0.034 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.034 iloprost 5311181 DB01088 Antihypertensive Agents B01AC11 PE2R2_HUMAN PI2R_HUMAN TPA_HUMAN PDE4A_HUMAN -0.034 benazepril 2311 DB00542 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA07 ACET_HUMAN ACE_HUMAN -0.034 oxcarbazepine 34312 DB00776 Anticonvulsants N03AF02 SCN5A_HUMAN -0.034 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN -0.034 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.034 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.034 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.034 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.034 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.034 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.034 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available -0.034 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN -0.034 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN -0.034 moxifloxacin 4259 DB00218 Anti-Bacterial Agents.Anti-Infective Agents.Quinolones J01MA14.S01AX22 TOP2A_HUMAN -0.034 imatinib 5291 DB00619 Antineoplastic Agents.Protein Kinase Inhibitors L01XE01 ABCG2_HUMAN PGFRB_HUMAN ABL1_HUMAN KIT_HUMAN O43519_HUMAN NTRK1_HUMAN CSF1R_HUMAN MDR1_HUMAN PGFRA_HUMAN DDR1_HUMAN -0.034 norfloxacin 4539 DB01059 Anti-Bacterial Agents.Anti-Infectives.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA06.S01AX12 TOP2A_HUMAN -0.034 lomefloxacin 3948 DB00978 Anti-Infective Agents.Anti-Infective Agents, Urinary.Antitubercular Agents.Photosensitizing Agents J01MA07.S01AX17 TOP2A_HUMAN -0.034 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.034 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN -0.034 vinblastine 13342 DB00570 Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA01 TBB2_HUMAN JUN_HUMAN MDR1_HUMAN -0.034 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.034 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available # High scoring drugs (side-effects) 34.581 sulindac 5352 DB00605 Anti-Inflammatory Agents, Non-Steroidal.Antineoplastic Agents.Cyclooxygenase Inhibitors M01AB02 PDE2A_HUMAN PGH2_HUMAN RASH_HUMAN EGF_HUMAN ALBU_HUMAN MMP2_HUMAN ALDR_HUMAN PGH1_HUMAN MK03_HUMAN PPARD_HUMAN 3.355 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN 3.355 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN 3.355 citalopram 2771 DB00215 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB04.N06AB10 SC6A4_HUMAN 3.355 disopyramide 3114 DB00280 Anti-Arrhythmia Agents.Antiarrhythmic Agents C01BA03 SCN5A_HUMAN A1AG1_HUMAN 3 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN 1.863 ibuprofen 3672 DB01050 Analgesics.Analgesics, Non-Narcotic.Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) C01EB16.G02CC01.M01AE01.M01AE14.M02AA13 PGH1_HUMAN PGH2_HUMAN ALBU_HUMAN 1.852 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available 1.852 retinoic acid 5538 DB00755 Antineoplastic Agents.Cell Stimulants and Proliferants.Keratolytic Agents D10AD01.D10AD04.D10AD51.D10BA01.L01XX14.L01XX22 RARG1_HUMAN RXRB_HUMAN AL1A1_HUMAN RARG2_HUMAN RAI3_HUMAN RXRG_HUMAN DAX1_HUMAN AL1A2_HUMAN TIG1_HUMAN 1.852 indomethacin 3715 DB00328 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cardiovascular Agents.Cyclooxygenase Inhibitors.Gout Suppressants.Nonsteroidal Antiinflammatory Agents (NSAIDs).Tocolytic Agents C01EB03.M01AB01 PGH1_HUMAN PGH2_HUMAN 1.852 diflunisal 3059 DB00861 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors N02BA11 PGH1_HUMAN PGH2_HUMAN TTHY_HUMAN ALBU_HUMAN 1.07 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN 1.07 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN 1.07 maprotiline 4011 DB00934 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Second-Generation N06AA21 HRH1_HUMAN SC6A2_HUMAN ADA1A_HUMAN AOFB_HUMAN 1.07 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN 1.07 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN 1.07 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN 1.07 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN -0.067 naproxen 1302 DB00788 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Gout Suppressants G02CC02.M01AE02.M02AA12 PGH1_HUMAN PGH2_HUMAN -0.067 celecoxib 2662 DB00482 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors L01XX33.M01AH01 PGH2_HUMAN PDPK1_HUMAN -0.067 flurbiprofen 3394 DB00712 Analgesics.Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Carbonic Anhydrase Inhibitors.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AE09.M02AA19.S01BC04 PGH2_HUMAN PGH1_HUMAN ALBU_HUMAN -0.067 ketorolac 3826 DB00465 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors M01AB15.S01BC05 PGH1_HUMAN PGH2_HUMAN -0.067 rofecoxib 5090 DB00533 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase 2 Inhibitors.Cyclooxygenase Inhibitors M01AH02 PGH2_HUMAN ELN_HUMAN PGH1_HUMAN -0.067 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.067 diclofenac 3032 DB00586 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) D11AX18.M01AB05.M02AA15.S01BC03 PGH1_HUMAN PGH2_HUMAN TTHY_HUMAN -0.067 iodine 807 Not Available Not Available Not Available Not Available -0.067 bupivacaine 2474 DB00297 Anesthetics, Local N01BB01.N01BB10 SC10A_HUMAN PE2R1_HUMAN -0.067 methotrexate 4112 DB00563 Abortifacient Agents.Abortifacient Agents, Nonsteroidal.Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Folic Acid Antagonists.Immunosuppressive Agents.Nucleic Acid Synthesis Inhibitors L01BA01.L04AX03 DYR_HUMAN ALBU_HUMAN -0.067 sulfasalazine 5353980 DB00795 Anti-Infective Agents.Anti-Inflammatory Agents, Non-Steroidal.Antirheumatic Agents.Gastrointestinal Agents.Sulfonamides A07EC01 THIL_HUMAN XCT_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.034 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.034 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.034 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.034 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.034 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.034 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.034 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.034 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.034 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.034 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.034 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.034 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.034 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.034 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.034 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.034 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.034 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.034 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.034 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.034 lactate 612 DB04398 Not Available Not Available Not Available -0.034 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.034 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.034 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.034 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.034 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.034 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.034 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.034 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.034 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN # Low scoring drugs (side-effects) -0.078 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.078 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.078 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.078 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.078 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.078 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.078 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.078 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.078 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.078 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.078 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.078 lactate 612 DB04398 Not Available Not Available Not Available -0.078 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.078 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.078 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.078 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.078 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.078 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.078 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.078 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.078 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.078 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.078 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.078 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.078 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.078 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.078 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.078 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.078 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN #### Component 7 (Correlation 0.895): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 0.577 B-O (freq: 1) 0.577 B-C (freq: 1) 0.577 >= 1 B (freq: 1) # Non null, positive weight on side effects 0.5 portal.vein.thrombosis (freq: 2) 0.5 toxoplasmosis (freq: 2) 0.5 meningoencephalitis (freq: 2) 0.5 ophthalmic.herpes.simplex (freq: 2) # High scoring drugs (substructures) 51.556 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN -0.058 carbenicillin indanyl sodium 2575 DB00415 Anti-Bacterial Agents.Penicillins J01CA01.J01CA02.J01CA06.J01CA14.J01CA15.S01AA19 Not Available -0.058 LCBF 3956 DB00447 Anti-Bacterial Agents.Anti-Infective Agents.Antibiotics J01DC08 Not Available -0.058 cephalexin 2666 DB00567 Anti-Bacterial Agents.Cephalosporins J01DB01 Not Available -0.058 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available -0.058 ceftazidime 2650 DB00438 Anti-Bacterial Agents J01DD02 Not Available -0.058 cefprozil 2646 DB01150 Anti-Bacterial Agents.Cephalosporins J01DC10 Not Available -0.058 cefoxitin 2637 DB01331 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DC01 Not Available -0.058 cefoperazone 2629 DB01329 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD12 ALBU_HUMAN -0.058 cefadroxil 2610 DB01140 Anti-Bacterial Agents.Cephalosporins J01DB05 S15A1_HUMAN S15A2_HUMAN -0.058 cefaclor 2609 DB00833 Anti-Bacterial Agents.Cephalosporins J01DC04 Not Available -0.058 cefditoren 9571074 DB01066 Anti-Bacterial Agents J01DD16 Not Available -0.058 cefdinir 6398970 DB00535 Anti-Bacterial Agents.Anti-Infectives J01DD15 PERM_HUMAN -0.058 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available -0.058 cefixime 2675 DB00671 Anti-Bacterial Agents.Cephalosporins J01DD08 Not Available -0.058 ceftriaxone 2656 DB01212 Anti-Bacterial Agents.Cephalosporins J01DD04 Not Available -0.058 ceftizoxime 2655 DB01332 Anti-Bacterial Agents.Cephalosporins J01DD07 Not Available -0.058 cephem 2654 DB01415 Anti-Bacterial Agents.Cephalosporins J01DD14 S15A1_HUMAN -0.058 cefotaxime 2631 DB00493 Anti-Bacterial Agents J01DD01 Not Available -0.058 cefepime 2622 DB01413 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DE01 Not Available -0.058 aztreonam 2274 DB00355 Anti-Bacterial Agents J01DF01 Not Available -0.058 cefotetan 50614 DB01330 Anti-Bacterial Agents J01DC05 Not Available -0.058 cephradine 2673 DB01333 Anti-Bacterial Agents J01DB09 Not Available -0.058 cefazolin 2617 DB01327 Anti-Bacterial Agents.Cephalosporins J01DB04 MRP4_HUMAN ALBU_HUMAN PON1_HUMAN -0.058 ertapenem 150610 DB00303 Anti-Bacterial Agents.Antibacterial Agents J01DH03 Not Available -0.058 piperacillin 4834 DB00319 Anti-Bacterial Agents.Penicillins J01CA12 Not Available -0.058 penicillin V 4730 DB00417 Anti-Bacterial Agents.Penicillins J01CE02.J01CE10 Not Available -0.058 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available -0.058 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available # High scoring drugs (side-effects) 42.071 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN 10.447 letrozole 3902 DB01006 Antineoplastic Agents.Aromatase Inhibitors L02BG04 ESR1_HUMAN ERBB2_HUMAN CP19A_HUMAN 10.447 ibuprofen 3672 DB01050 Analgesics.Analgesics, Non-Narcotic.Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) C01EB16.G02CC01.M01AE01.M01AE14.M02AA13 PGH1_HUMAN PGH2_HUMAN ALBU_HUMAN 10.447 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN 10.447 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN -0.095 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available -0.095 cefdinir 6398970 DB00535 Anti-Bacterial Agents.Anti-Infectives J01DD15 PERM_HUMAN -0.095 cephem 2654 DB01415 Anti-Bacterial Agents.Cephalosporins J01DD14 S15A1_HUMAN -0.095 cefprozil 2646 DB01150 Anti-Bacterial Agents.Cephalosporins J01DC10 Not Available -0.095 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available -0.095 cefditoren 9571074 DB01066 Anti-Bacterial Agents J01DD16 Not Available -0.095 cefadroxil 2610 DB01140 Anti-Bacterial Agents.Cephalosporins J01DB05 S15A1_HUMAN S15A2_HUMAN -0.095 cefixime 2675 DB00671 Anti-Bacterial Agents.Cephalosporins J01DD08 Not Available -0.095 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available -0.095 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available -0.095 cefoxitin 2637 DB01331 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DC01 Not Available -0.095 cefazolin 2617 DB01327 Anti-Bacterial Agents.Cephalosporins J01DB04 MRP4_HUMAN ALBU_HUMAN PON1_HUMAN -0.095 penicillin G 2349 DB01053 Anti-Bacterial Agents.Penicillins J01CE01.J01CE02.J01CE10.S01AA14 Not Available -0.095 ceftriaxone 2656 DB01212 Anti-Bacterial Agents.Cephalosporins J01DD04 Not Available -0.095 ceftazidime 2650 DB00438 Anti-Bacterial Agents J01DD02 Not Available -0.095 cefotetan 50614 DB01330 Anti-Bacterial Agents J01DC05 Not Available -0.095 ceftizoxime 2655 DB01332 Anti-Bacterial Agents.Cephalosporins J01DD07 Not Available -0.095 cefepime 2622 DB01413 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DE01 Not Available -0.095 cephalexin 2666 DB00567 Anti-Bacterial Agents.Cephalosporins J01DB01 Not Available -0.095 azithromycin 2269 DB00207 Anti-Bacterial Agents.Other Macrolides J01FA10 Not Available -0.095 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN -0.095 ampicillin 2173 DB00415 Anti-Bacterial Agents.Penicillins J01CA01.J01CA02.J01CA06.J01CA14.J01CA15.S01AA19 Not Available -0.095 cefaclor 2609 DB00833 Anti-Bacterial Agents.Cephalosporins J01DC04 Not Available -0.095 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.058 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN -0.058 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.058 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.058 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.058 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.058 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.058 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.058 chlordiazepoxide 2712 DB00475 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA02 GBRA1_HUMAN -0.058 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.058 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.058 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.058 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.058 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.058 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.058 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.058 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.058 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.058 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.058 estazolam 3261 DB01215 Anti-anxiety Agents.Anticonvulsants.GABA Modulators N05CD04 BZRP_HUMAN -0.058 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.058 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.058 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.058 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.058 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.058 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.058 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.058 ketotifen 3827 DB00920 Anti-Allergic Agents.Antipruritics.Histamine H1 Antagonists R06AX17.S01GX08 PDE7A_HUMAN HRH1_HUMAN PDE7B_HUMAN -0.058 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.058 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN # Low scoring drugs (side-effects) -0.095 chlorambucil 2708 DB00291 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AA02 Not Available -0.095 5-fluorocytosine 3366 DB01099 Antifungal Agents.Antifungals.Antimetabolites D01AE21.J02AX01 DNMT1_HUMAN -0.095 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.095 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN -0.095 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.095 oxazepam 4616 DB00842 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05BA04 GBRA1_HUMAN ALBU_HUMAN -0.095 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.095 paroxetine 4691 DB00715 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB05 SC6A4_HUMAN SC6A2_HUMAN 5HT2A_HUMAN -0.095 bicarbonate 767 DB01390 Antidiarrheals Not Available Not Available -0.095 promethazine 4927 DB01069 Anti-Allergic Agents.Antipruritics.Histamine H1 Antagonists.Phenothiazine Derivatives D04AA10.R06AD02.R06AD05 CALM_HUMAN DRD2_HUMAN HRH1_HUMAN ACM4_HUMAN ACM1_HUMAN ACM5_HUMAN ADA1A_HUMAN 5HT2A_HUMAN ACM2_HUMAN ACM3_HUMAN -0.095 lithium 28112 DB01356 Not Available D11AX04.N05AN01 IMPA2_HUMAN IMPA1_HUMAN CTNB1_HUMAN GSK3B_HUMAN INPP_HUMAN -0.095 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.095 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.095 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN -0.095 valacyclovir 5647 DB00577 Antiviral Agents.Prodrugs J05AB11 Not Available -0.095 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.095 BCNU 2578 DB00262 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AD01 GSHR_HUMAN -0.095 memantine 4054 DB01043 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agents.Excitatory Amino Acid Antagonists N06DX01 NMD3A_HUMAN NMDE1_HUMAN NMDE2_HUMAN -0.095 pentobarbital 4737 DB00312 Adjuvants, Anesthesia.Barbiturates.GABA Modulators.Hypnotics and Sedatives N05CA01 GBRA1_HUMAN -0.095 secobarbital 5193 DB00418 Adjuvants.Adjuvants, Anesthesia.Barbiturates.GABA Modulators.Hypnotics and Sedatives N05CA06 GBRA1_HUMAN -0.095 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.095 methsuximide 6476 DB05246 Anticonvulsants Not Available Not Available -0.095 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -0.095 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.095 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.095 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.095 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.095 procarbazine 4915 DB01168 Antineoplastic Agents L01XB01 Not Available -0.095 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN #### Component 31 (Correlation 0.815): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 2 Na (freq: 1) 0.004 >= 1 Gd (freq: 5) 0.004 >= 1 Na (freq: 5) # Non null, positive weight on side effects 0.705 renal.mass.NOS (freq: 2) 0.705 bruit (freq: 2) 0.079 furuncles (freq: 4) # High scoring drugs (substructures) 29.871 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available 0.019 sodium bicarbonate 8953 DB01390 Antidiarrheals Not Available Not Available 0.019 NaCl 5234 Not Available Not Available Not Available Not Available 0.019 Gd-EOB-DTPA 450096 Not Available Not Available Not Available Not Available 0.019 gold sodium thiomalate 11954225 Not Available Not Available Not Available Not Available 0.019 gadoversetamide 444013 DB00538 Contrast Agents.Contrast Media V08CA06 Not Available 0.019 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available 0.019 gadoteridol 60714 DB00597 Contrast Agents.Contrast Media V08CA04 Not Available 0.019 sodium acetate 22507 Not Available Not Available Not Available Not Available -0.034 erlotinib 176870 DB00530 Protein Kinase Inhibitors L01XE03 EGFR_HUMAN -0.034 danazol 2949 DB01406 Estrogen Antagonists G03XA01 ESR1_HUMAN GNRHR_HUMAN GNRR2_HUMAN SHBG_HUMAN CCL2_HUMAN -0.034 Implanon 40976 DB00294 Contraceptive Agents, Female.Contraceptives G03AC08 ESR1_HUMAN PRGR_HUMAN -0.034 levonorgestrel 4542 DB00367 Contraceptive Agents, Female.Contraceptives.Contraceptives, Oral, Synthetic G02BA03.G03AC03 PRGR_HUMAN ESR1_HUMAN -0.034 norethisterone 4536 DB00717 Contraceptives, Oral, Synthetic.Progestins G03AC01 PRGR_HUMAN SHBG_HUMAN -0.034 estrogen 3285 DB00977 Estrogens G03CA01 ESR1_HUMAN PXR_HUMAN -0.034 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN -0.034 selegiline 5195 DB01037 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopaminergics.Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD01 AOFB_HUMAN -0.034 tazarotene 5381 DB00799 Dermatologic Agents.Keratolytic Agents.Prodrugs.Teratogens D05AX05 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN -0.034 mifepristone 4196 DB00834 Abortifacient Agents, Steroidal.Contraceptives, Oral, Synthetic.Contraceptives, Postcoital, Synthetic.Hormone Antagonists.Luteolytic Agents.Menstruation-Inducing Agents G03XB01 PRGR_HUMAN GCR_HUMAN -0.034 iloprost 5311181 DB01088 Antihypertensive Agents B01AC11 PE2R2_HUMAN PI2R_HUMAN TPA_HUMAN PDE4A_HUMAN -0.034 terbinafine 5402 DB00857 Allylamines.Antifungal Agents.Antifungals.Enzyme Inhibitors.Trypanocidal Agents D01AE15.D01BA02 ERG1_HUMAN -0.034 oxybutynin 4634 DB01062 Anticholinergic Agents.Antispasmodics.Genitourinary Smooth Muscle Relaxants.Muscarinic Antagonists.Parasympatholytics G04BD04 ACM1_HUMAN ACM2_HUMAN ACM3_HUMAN -0.034 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available -0.034 methohexital 9034 DB00474 Anesthetics.Anesthetics, Intravenous.Barbiturates N01AF01.N05CA15 GBRA1_HUMAN -0.034 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN -0.034 vardenafil 110634 DB00862 Anti-Impotence Agents.Phosphodiesterase Inhibitors.Vasoconstrictor Agents G04BE09 PDE5A_HUMAN -0.034 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN -0.034 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.034 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN # High scoring drugs (side-effects) 30.827 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available 15.966 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN 14.789 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN 1.104 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN 1.104 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.072 levonorgestrel 4542 DB00367 Contraceptive Agents, Female.Contraceptives.Contraceptives, Oral, Synthetic G02BA03.G03AC03 PRGR_HUMAN ESR1_HUMAN -0.072 estrogen 3285 DB00977 Estrogens G03CA01 ESR1_HUMAN PXR_HUMAN -0.072 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN -0.072 vardenafil 110634 DB00862 Anti-Impotence Agents.Phosphodiesterase Inhibitors.Vasoconstrictor Agents G04BE09 PDE5A_HUMAN -0.072 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN -0.072 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.072 topiramate 5514 DB00273 Anti-Obesity Agents.Anticonvulsants.Neuroprotective Agents N03AX11 GBRA1_HUMAN SCN1A_HUMAN CAH2_HUMAN CAH4_HUMAN GRIK1_HUMAN -0.072 bumetanide 2471 DB00887 Diuretics.Diuretics, Sulfamyl.Sodium Potassium Chloride Symporter Inhibitors C03CA02 S12A1_HUMAN CFTR_HUMAN S12A2_HUMAN S12A4_HUMAN S12A5_HUMAN -0.072 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.072 telithromycin 3002190 DB00976 Anti-Bacterial Agents.Ketolides J01FA15 CP3A3_HUMAN -0.072 SU11248 5329102 DB01268 Angiogenesis Inhibitors.Antineoplastic Agents L01XE04 PGFRB_HUMAN VGFR1_HUMAN VGFR2_HUMAN VGFR3_HUMAN KIT_HUMAN FLT3_HUMAN CSF1R_HUMAN PGFRA_HUMAN RET_HUMAN -0.072 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN -0.072 naproxen 1302 DB00788 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Gout Suppressants G02CC02.M01AE02.M02AA12 PGH1_HUMAN PGH2_HUMAN -0.072 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.072 betaxolol 2369 DB00195 Adrenergic beta-Antagonists.Antihypertensive Agents.EENT Drugs.Sympatholytics C07AB05.S01ED02 ADRB1_HUMAN -0.072 iopromide 3736 Not Available Not Available Not Available Not Available -0.072 Ets 3154 DB00869 Antihypertensive Agents.Carbonic Anhydrase Inhibitors S01EC03 CAH2_HUMAN -0.072 clomiphene citrate 2800 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.072 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN -0.072 brimonidine 2435 DB00484 Adrenergic alpha-Agonists.Antihypertensive Agents.EENT Drugs S01EA05 ADA2A_HUMAN ADA2B_HUMAN ADA2C_HUMAN -0.072 travoprost 5282226 DB00287 Antiglaucoma preparations and miotics.Antihypertensive Agents.Ophthalmologicals.Prostaglandin analogues S01EE04 PF2R_HUMAN -0.072 trazodone 5533 DB00656 Anti-anxiety Agents.Antidepressants, Second-Generation.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX05 5HT2A_HUMAN SC6A4_HUMAN SC6A2_HUMAN ADA1A_HUMAN ADA2A_HUMAN HRH1_HUMAN 5HT1A_HUMAN ADA1B_HUMAN -0.072 methotrexate 4112 DB00563 Abortifacient Agents.Abortifacient Agents, Nonsteroidal.Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Folic Acid Antagonists.Immunosuppressive Agents.Nucleic Acid Synthesis Inhibitors L01BA01.L04AX03 DYR_HUMAN ALBU_HUMAN -0.072 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.034 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.034 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.034 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.034 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.034 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.034 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.034 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.034 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.034 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.034 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.034 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.034 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.034 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.034 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.034 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.034 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.034 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.034 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.034 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.034 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.034 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.034 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.034 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.034 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.034 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.034 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.034 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.034 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.034 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN # Low scoring drugs (side-effects) -0.072 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.072 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.072 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.072 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.072 N-0437 57537 Not Available Not Available Not Available Not Available -0.072 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.072 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.072 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.072 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.072 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.072 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.072 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.072 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.072 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.072 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.072 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.072 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.072 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.072 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.072 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.072 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.072 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.072 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.072 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.072 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.072 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.072 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN -0.072 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN -0.072 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN #### Component 71 (Correlation 0.801): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 0.577 OC1C(S)CCCC1 (freq: 2) 0.577 Oc1c(S)cccc1 (freq: 2) 0.577 S-C:C-O (freq: 2) # Non null, positive weight on side effects 0.922 sulfa.allergy (freq: 1) 0.352 Ejaculation.Premature (freq: 4) 0.141 hypochloremia (freq: 10) 0.073 common.cold (freq: 15) # High scoring drugs (substructures) 36.435 bumetanide 2471 DB00887 Diuretics.Diuretics, Sulfamyl.Sodium Potassium Chloride Symporter Inhibitors C03CA02 S12A1_HUMAN CFTR_HUMAN S12A2_HUMAN S12A4_HUMAN S12A5_HUMAN 36.435 tamsulosin 60147 DB00706 Adrenergic alpha-Antagonists.Antineoplastic Agents G04CA02 ADA1A_HUMAN ADA1D_HUMAN ADA1B_HUMAN A1AG1_HUMAN -0.082 saquinavir 60787 DB01232 Anti-HIV Agents.HIV Protease Inhibitors J05AE01 TNFA_HUMAN ALBU_HUMAN MDR1_HUMAN MRP1_HUMAN MRP2_HUMAN ABCG2_HUMAN -0.082 N-trifluoroacetyladriamycin-14-valerate 41744 DB00385 Antineoplastic Agents L01DB09 TOP2A_HUMAN -0.082 idarubicin 3685 DB01177 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB06 TOP2A_HUMAN -0.082 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.082 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN -0.082 vancomycin 5651 DB00512 Anti-Bacterial Agents.Glycopeptide antibacterials A07AA09.J01XA01 Not Available -0.082 doxacurium 60169 DB01334 Neuromuscular Nondepolarizing Agents M03AC07 ACHA2_HUMAN ACM2_HUMAN -0.082 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN -0.082 verteporfin 5362420 DB00460 Antineoplastic Agents.Antineovascularisation Agents.Photosensitizing Agents S01LA01 Not Available -0.082 mitoxantrone 4212 DB01204 Analgesics.Antineoplastic Agents L01DB07 TOP2A_HUMAN ABCG2_HUMAN -0.082 eptifibatide 5311082 DB00063 Anticoagulants.Antiplatelet Agents.Platelet Aggregation Inhibitors B01AC16 Q12806_HUMAN -0.082 sincalide 32800 Not Available Not Available Not Available Not Available -0.082 rifapentine 6323497 DB01201 Antibiotics, Antitubercular.Antimycobacterials.Leprostatic Agents J04AB05 Not Available -0.082 rifampicin 5381226 DB01045 Antibiotics.Antibiotics, Antitubercular.Antituberculosis Agents.Enzyme Inhibitors.Leprostatic Agents.Nucleic Acid Synthesis Inhibitors J04AB02 MDR1_HUMAN PXR_HUMAN -0.082 vitamin K1 4812 DB01022 Antifibrinolytic Agents.Vitamins.Vitamins (Vitamin K) Not Available VKGC_HUMAN OSTC_HUMAN -0.082 oxaprozin 4614 DB00991 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AE12 PGH2_HUMAN -0.082 malathion 4004 DB00772 Cholinesterase Inhibitors.Insecticides P03AX03 Not Available -0.082 gold sodium thiomalate 11954225 Not Available Not Available Not Available Not Available -0.082 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.082 desferrioxamine 2973 DB00746 Chelating agent.Iron Chelating Agents.Siderophores V03AC01 Not Available -0.082 DDAVP 27991 DB00035 Antidiuretic Agents.Hemostatics.Renal Agents H01BA02 V1AR_HUMAN V1BR_HUMAN -0.082 oxytocin 5771 DB00107 Anti-tocolytic Agents.Labor Induction Agents.Oxytocics H01BB01.H01BB02 NEU1_HUMAN PPCE_HUMAN -0.082 thalidomide 5426 DB01041 Angiogenesis Inhibitors.Immunosuppressive Agents.Leprostatic Agents.Teratogens L04AX02 TNFA_HUMAN NFKB1_HUMAN PGH2_HUMAN -0.082 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.082 urofollitropin 62819 DB00094 Fertility Agents G03GA04 FSHR_HUMAN -0.082 succinylcholine 5314 DB00202 Neuromuscular Depolarizing Agents.Skeletal Muscle Relaxants M03AB01 ACM1_HUMAN -0.082 methsuximide 6476 DB05246 Anticonvulsants Not Available Not Available # High scoring drugs (side-effects) 27.978 tamsulosin 60147 DB00706 Adrenergic alpha-Antagonists.Antineoplastic Agents G04CA02 ADA1A_HUMAN ADA1D_HUMAN ADA1B_HUMAN A1AG1_HUMAN 6.508 bumetanide 2471 DB00887 Diuretics.Diuretics, Sulfamyl.Sodium Potassium Chloride Symporter Inhibitors C03CA02 S12A1_HUMAN CFTR_HUMAN S12A2_HUMAN S12A4_HUMAN S12A5_HUMAN 5.174 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN 5.174 topiramate 5514 DB00273 Anti-Obesity Agents.Anticonvulsants.Neuroprotective Agents N03AX11 GBRA1_HUMAN SCN1A_HUMAN CAH2_HUMAN CAH4_HUMAN GRIK1_HUMAN 5.174 vardenafil 110634 DB00862 Anti-Impotence Agents.Phosphodiesterase Inhibitors.Vasoconstrictor Agents G04BE09 PDE5A_HUMAN 1.824 lisinopril 3937 DB00722 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents.Cardiotonic Agents C09AA03 ACET_HUMAN ANGT_HUMAN ACE_HUMAN 1.254 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN 1.254 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN 1.254 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 1.254 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 1.254 indapamide 3702 DB00808 Antihypertensive Agents.Diuretics C03BA11 KCNQ1_HUMAN KCNE1_HUMAN 1.254 ziprasidone 60854 DB00246 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AE04 5HT7R_HUMAN ADRB1_HUMAN ADA1A_HUMAN DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN 5HT1A_HUMAN 5HT1D_HUMAN HRH1_HUMAN 5HT2A_HUMAN DRD4_HUMAN 1.254 mycophenolic acid 508230 DB01024 Antibiotics, Antineoplastic.Enzyme Inhibitors L04AA06 IMDH2_HUMAN IMDH1_HUMAN IMDH2_CRIGR 1.254 metolazone 4170 DB00524 Antihypertensive Agents.Diuretics.Diuretics, Sulfamyl C03BA08 S12A1_HUMAN S12A3_HUMAN 0.49 pravastatin 4889 DB00175 Anticholesteremic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA03 MRP2_HUMAN HMDH_HUMAN PGT1_HUMAN ENK13_HUMAN RAC1_HUMAN SO1B1_HUMAN 0.49 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG 0.49 fluocinolone acetonide 3381 DB00591 Anti-inflammatory Agents.Antipruritics.Glucocorticoids C05AA10.D07AC04.S01BA15 CBG_HUMAN PA24A_HUMAN 0.49 timolol 5478 DB00373 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents C07AA06.S01ED01 ADRB1_HUMAN ADRB2_HUMAN 0.49 estradiol 450 DB00783 Anti-menopausal Agents.Anticholesteremic Agents.Estrogens G03CA01.G03CA03.L02AA02.L02AA03 ESR1_HUMAN PXR_HUMAN SHBG_HUMAN ESR2_HUMAN 0.49 esmolol 59768 DB00187 Adrenergic beta-Antagonists C07AB09 ADRB1_HUMAN 0.49 gemfibrozil 3463 DB01241 Antilipemic Agents.Fribic Acid Derivatives C10AB04 LIPL_HUMAN PPARA_HUMAN SO1B1_HUMAN 0.49 fluticasone 62924 DB00588 Adrenergic Agents.Anti-Allergic Agents.Anti-inflammatory Agents.Bronchodilator Agents.Dermatologic Agents D07AC17.R01AD08.R03BA05 CBG_HUMAN PA24A_HUMAN GCR_HUMAN 0.49 vitamin B12 2891 DB00115 Antianemic Agents.Essential Vitamin.Vitamins (Vitamin B Complex) B03BA01.B03BB01 AMNLS_HUMAN TCO1_HUMAN MTRR_HUMAN TCO2_HUMAN MMAA_HUMAN MMAB_HUMAN CUBN_HUMAN MUTA_HUMAN MMAC_HUMAN 0.49 salmeterol 5152 DB00938 Adrenergic beta-Agonists.Bronchodilator Agents.Sympathomimetic R03AC12 ADRB2_HUMAN 0.49 doxycycline 3161 DB00254 Anti-Bacterial Agents.Antimalarials.Tetracyclines A01AB22.J01AA02 Not Available 0.49 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN 0.49 apraclonidine 2216 DB00964 Adrenergic alpha-Agonists.Antiglaucomic Agents.EENT Drugs.Ophthalmics S01EA03 ADA2A_HUMAN -0.079 saquinavir 60787 DB01232 Anti-HIV Agents.HIV Protease Inhibitors J05AE01 TNFA_HUMAN ALBU_HUMAN MDR1_HUMAN MRP1_HUMAN MRP2_HUMAN ABCG2_HUMAN -0.079 thalidomide 5426 DB01041 Angiogenesis Inhibitors.Immunosuppressive Agents.Leprostatic Agents.Teratogens L04AX02 TNFA_HUMAN NFKB1_HUMAN PGH2_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.082 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.082 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.082 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.082 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.082 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.082 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.082 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.082 lactate 612 DB04398 Not Available Not Available Not Available -0.082 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.082 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.082 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.082 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.082 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.082 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.082 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.082 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.082 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.082 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.082 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.082 DFMO 3009 Not Available Not Available Not Available Not Available -0.082 dicyclomine 3042 DB00804 Anticholinergic Agents.Antimuscarinics.Antispasmodics.Muscarinic Antagonists.Parasympatholytics A03AA07 ACM1_HUMAN -0.082 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.082 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.082 enflurane 3226 DB00228 Anesthetics, Inhalation.General Anesthetics N01AB04 AT2C1_HUMAN NU1M_HUMAN GLRA1_HUMAN GRIA1_HUMAN GBRA1_HUMAN KCNA1_HUMAN ATPD_HUMAN KCMA1_HUMAN -0.082 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.082 5-fluorocytosine 3366 DB01099 Antifungal Agents.Antifungals.Antimetabolites D01AE21.J02AX01 DNMT1_HUMAN -0.082 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG -0.082 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN -0.082 halothane 3562 DB01159 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB01 OPSD_HUMAN IRK6_HUMAN IRK3_HUMAN GBG2_HUMAN NPSR1_HUMAN GRIA1_HUMAN GBRA1_HUMAN GLRA1_HUMAN Q5SQR9_HUMAN AT2C1_HUMAN NU1M_HUMAN KCNN4_HUMAN ATPD_HUMAN ALBU_HUMAN # Low scoring drugs (side-effects) -0.079 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.079 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.079 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.079 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.079 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.079 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.079 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.079 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.079 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.079 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.079 lactate 612 DB04398 Not Available Not Available Not Available -0.079 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.079 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.079 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.079 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.079 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.079 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.079 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.079 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.079 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.079 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.079 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.079 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.079 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.079 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.079 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.079 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.079 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.079 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available #### Component 42 (Correlation 0.792): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 0.577 B-O (freq: 1) 0.577 B-C (freq: 1) 0.577 >= 1 B (freq: 1) # Non null, positive weight on side effects 0.447 autonomic.neuropathy (freq: 4) 0.447 acute.pulmonary.edema (freq: 4) 0.447 small.intestinal.obstruction (freq: 4) 0.447 polyarthritis (freq: 4) 0.447 amyloidosis (freq: 4) # High scoring drugs (substructures) 51.556 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN -0.058 iloprost 5311181 DB01088 Antihypertensive Agents B01AC11 PE2R2_HUMAN PI2R_HUMAN TPA_HUMAN PDE4A_HUMAN -0.058 erlotinib 176870 DB00530 Protein Kinase Inhibitors L01XE03 EGFR_HUMAN -0.058 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available -0.058 danazol 2949 DB01406 Estrogen Antagonists G03XA01 ESR1_HUMAN GNRHR_HUMAN GNRR2_HUMAN SHBG_HUMAN CCL2_HUMAN -0.058 Implanon 40976 DB00294 Contraceptive Agents, Female.Contraceptives G03AC08 ESR1_HUMAN PRGR_HUMAN -0.058 levonorgestrel 4542 DB00367 Contraceptive Agents, Female.Contraceptives.Contraceptives, Oral, Synthetic G02BA03.G03AC03 PRGR_HUMAN ESR1_HUMAN -0.058 norethisterone 4536 DB00717 Contraceptives, Oral, Synthetic.Progestins G03AC01 PRGR_HUMAN SHBG_HUMAN -0.058 estrogen 3285 DB00977 Estrogens G03CA01 ESR1_HUMAN PXR_HUMAN -0.058 tazarotene 5381 DB00799 Dermatologic Agents.Keratolytic Agents.Prodrugs.Teratogens D05AX05 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN -0.058 mifepristone 4196 DB00834 Abortifacient Agents, Steroidal.Contraceptives, Oral, Synthetic.Contraceptives, Postcoital, Synthetic.Hormone Antagonists.Luteolytic Agents.Menstruation-Inducing Agents G03XB01 PRGR_HUMAN GCR_HUMAN -0.058 terbinafine 5402 DB00857 Allylamines.Antifungal Agents.Antifungals.Enzyme Inhibitors.Trypanocidal Agents D01AE15.D01BA02 ERG1_HUMAN -0.058 methohexital 9034 DB00474 Anesthetics.Anesthetics, Intravenous.Barbiturates N01AF01.N05CA15 GBRA1_HUMAN -0.058 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN -0.058 selegiline 5195 DB01037 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopaminergics.Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD01 AOFB_HUMAN -0.058 oxybutynin 4634 DB01062 Anticholinergic Agents.Antispasmodics.Genitourinary Smooth Muscle Relaxants.Muscarinic Antagonists.Parasympatholytics G04BD04 ACM1_HUMAN ACM2_HUMAN ACM3_HUMAN -0.058 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN -0.058 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN -0.058 granisetron 3510 DB00889 Antiemetics.Serotonin Antagonists A04AA02 5HT3R_HUMAN 5HT6R_HUMAN -0.058 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.058 thiotepa 5453 DB04572 Not Available Not Available Not Available -0.058 ifosfamide 3690 DB01181 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Immunosuppressive Agents L01AA06 DNMT1_HUMAN -0.058 cyclophosphamide 2907 DB00531 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Antirheumatic Agents.Immunosuppressive Agents.Mutagens.Myeloablative Agonists L01AA01.L01DB07 Not Available -0.058 Bax 216239 DB00398 Anticancer Agents.Antineoplastic Agents.Protein Kinase Inhibitors L01XE05 BRAF1_HUMAN FLT3_HUMAN RAF1_HUMAN VGFR3_HUMAN PGFRB_HUMAN KIT_HUMAN VGFR2_HUMAN -0.058 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.058 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available -0.058 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN -0.058 ads 5462337 DB01250 Anti-Inflammatory Agents, Non-Steroidal.Gastrointestinal Agents A07EC03 Not Available -0.058 topotecan 5515 DB01030 Antineoplastic Agents.Enzyme Inhibitors L01XX17 TOP1M_HUMAN TOP1_HUMAN ABCG2_HUMAN # High scoring drugs (side-effects) 33.223 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN 6.524 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available 6.524 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN 6.524 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN 6.524 tramadol 5523 DB00193 Analgesics.Analgesics, Opioid.Narcotics N02AX02 OPRM_HUMAN SC6A2_HUMAN 5HT2C_HUMAN OPRK_HUMAN SC6A4_HUMAN 6.524 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG 6.524 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN 6.524 cisplatin 5311048 DB00515 Antineoplastic Agents.Cross-Linking Reagents.Radiation-Sensitizing Agents L01XA01 Not Available 6.524 nebivolol 71301 DB04861 Adrenergic beta-Antagonists.Antihypertensive Agents.Vasodilator Agents Not Available ADRB1_HUMAN 6.524 thalidomide 5426 DB01041 Angiogenesis Inhibitors.Immunosuppressive Agents.Leprostatic Agents.Teratogens L04AX02 TNFA_HUMAN NFKB1_HUMAN PGH2_HUMAN 6.524 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN 6.524 saquinavir 60787 DB01232 Anti-HIV Agents.HIV Protease Inhibitors J05AE01 TNFA_HUMAN ALBU_HUMAN MDR1_HUMAN MRP1_HUMAN MRP2_HUMAN ABCG2_HUMAN 6.524 pamidronate 4674 DB00282 Anti-inflammatory Agents.Antineoplastic Agents.Bisphosphonates.Bone Density Conservation Agents M05BA03 FPPS_HUMAN 6.524 clindamycin 2786 DB01190 Anti-Bacterial Agents.Lincomycins.Protein Synthesis Inhibitors D10AF01.G01AA10.J01FF01 Not Available 6.524 ursodeoxycholic acid 5645 DB01586 Cholagogues and Choleretics A05AA02 AK1C2_HUMAN 6.524 ertapenem 150610 DB00303 Anti-Bacterial Agents.Antibacterial Agents J01DH03 Not Available -0.15 mifepristone 4196 DB00834 Abortifacient Agents, Steroidal.Contraceptives, Oral, Synthetic.Contraceptives, Postcoital, Synthetic.Hormone Antagonists.Luteolytic Agents.Menstruation-Inducing Agents G03XB01 PRGR_HUMAN GCR_HUMAN -0.15 estrogen 3285 DB00977 Estrogens G03CA01 ESR1_HUMAN PXR_HUMAN -0.15 levonorgestrel 4542 DB00367 Contraceptive Agents, Female.Contraceptives.Contraceptives, Oral, Synthetic G02BA03.G03AC03 PRGR_HUMAN ESR1_HUMAN -0.15 TMC114 213039 DB01264 Antiviral Agents.HIV Protease Inhibitors J05AE10 Not Available -0.15 nelarabine 96312 DB01280 Antineoplastic Agents L01BB07 Not Available -0.15 clomiphene citrate 2800 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.15 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.15 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.15 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN -0.15 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.15 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN -0.15 duloxetine 60835 DB00476 Adrenergic Uptake Inhibitors.Antidepressive Agents.Dopamine Uptake Inhibitors.Serotonin Uptake Inhibitors N06AX21 SC6A4_HUMAN SC6A3_HUMAN SC6A2_HUMAN -0.15 aripiprazole 60795 DB01238 Antipsychotic Agents.Antipsychotics N05AX12 DRD2_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.058 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.058 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.058 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.058 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.058 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.058 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.058 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.058 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.058 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.058 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.058 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.058 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.058 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.058 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.058 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.058 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.058 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.058 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.058 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.058 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.058 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.058 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.058 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.058 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.058 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN -0.058 oxcarbazepine 34312 DB00776 Anticonvulsants N03AF02 SCN5A_HUMAN -0.058 olopatadine 60865 DB00768 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Antihistamines.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating R01AC08.S01GX09 HRH1_HUMAN S10A1_HUMAN -0.058 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.058 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE # Low scoring drugs (side-effects) -0.15 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.15 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.15 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.15 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.15 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.15 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.15 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.15 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.15 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.15 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.15 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN -0.15 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN -0.15 alpha-methyl-p-tyrosine 3125 DB00765 Enzyme Inhibitors Not Available TY3H_HUMAN -0.15 galactose 206 DB03989 Not Available Not Available Not Available -0.15 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.15 zanamivir 5721 DB00558 Antiviral Agents.Enzyme Inhibitors.Neuraminidase Inhibitors J05AH01 Not Available -0.15 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.15 nalbuphine 4419 DB00844 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AF02 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.15 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.15 apomorphine 2215 DB00714 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists G04BE07.N04BC07 DRD2_HUMAN DRD1_HUMAN DRD4_HUMAN DRD3_HUMAN DRD5_HUMAN D1IP_HUMAN -0.15 trihexyphenidyl 5572 DB00376 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists N04AA01 ACM1_HUMAN -0.15 propoxyphene 10100 DB00647 Analgesics.Analgesics, Opioid.Antitussives.Narcotics N02AC04.N02AC54.N02AC74 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.15 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN -0.15 digoxin 3062 DB00390 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Cardiotonic Agents.Enzyme Inhibitors C01AA02.C01AA05.C01AA08.V03AB24 AT1A1_HUMAN SO1B1_HUMAN -0.15 methylergometrine 4140 DB00353 Oxytocics Not Available DRD1_HUMAN -0.15 meperidine 4058 DB00454 Adjuvants.Adjuvants, Anesthesia.Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists N02AB02 OPRK_HUMAN NMD3A_HUMAN -0.15 cabergoline 2512 DB00248 Antineoplastic Agents.Antiparkinson Agents.Dopamine Agonists G02CB03.N04BC06 DRD2_HUMAN -0.15 clonidine 2803 DB00575 Adrenergic alpha-Agonists.Analgesics.Antihypertensive Agents.Central Alpha-Agonists.Sympatholytics C02AC01.N02CX02.S01EA03.S01EA04 ADA2A_HUMAN NK2R_HUMAN -0.15 amphetamine 3007 DB00182 Adrenergic Agents.Adrenergic Uptake Inhibitors.Amphetamines.Central Nervous System Stimulants.Dopamine Agents.Dopamine Uptake Inhibitors.Sympathomimetics N06BA01.N06BA02 ADA1A_HUMAN ADA2A_HUMAN SC6A3_HUMAN CART_HUMAN TAAR1_HUMAN #### Component 18 (Correlation 0.739): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 4 saturated or aromatic nitrogen-containing ring size 5 (freq: 5) 0.008 >= 4 saturated or aromatic heteroatom-containing ring size 5 (freq: 6) # Non null, positive weight on side effects 0.951 pituitary.adenomas (freq: 4) 0.179 penile.swelling (freq: 1) 0.179 spondylosis (freq: 1) 0.179 lung.abscess (freq: 1) # High scoring drugs (substructures) 13.378 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN 13.378 buserelin 42615 Not Available Not Available Not Available Not Available 13.378 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 13.378 verteporfin 5362420 DB00460 Antineoplastic Agents.Antineovascularisation Agents.Photosensitizing Agents S01LA01 Not Available 13.378 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN 0.022 vitamin B12 2891 DB00115 Antianemic Agents.Essential Vitamin.Vitamins (Vitamin B Complex) B03BA01.B03BB01 AMNLS_HUMAN TCO1_HUMAN MTRR_HUMAN TCO2_HUMAN MMAA_HUMAN MMAB_HUMAN CUBN_HUMAN MUTA_HUMAN MMAC_HUMAN -0.076 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available -0.076 nimodipine 4497 DB00393 Antihypertensive Agents.Calcium Channel Blockers.Vasodilator Agents C08CA06 CCG1_HUMAN -0.076 nifedipine 4485 DB01115 Calcium Channel Blockers.Dihydropyridines.Tocolytic Agents.Vasodilator Agents C08CA05 CAC2D_HUMAN -0.076 nicardipine 4473 DB00622 Antiarrhythmic Agents.Antihypertensive Agents.Calcium Channel Blockers.Dihydropyridines.Vasodilator Agents C08CA04 CAC1C_HUMAN MDR1_HUMAN ABCG2_HUMAN -0.076 isradipine 3784 DB00270 Antihypertensive Agents.Calcium Channel Blockers.Vasodilator Agents C08CA03 CAC2D_HUMAN CAC1C_HUMAN -0.076 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN -0.076 sulfisoxazole 5344 DB00263 Anti-Infective Agents.Anti-Infectives.Sulfonamides J01EB05 Not Available -0.076 azathioprine 2265 DB00993 Antimetabolites.Antimetabolites, Antineoplastic.Antirheumatic Agents.Immunosuppressive Agents L04AX01 AMPD3_HUMAN HPRT_HUMAN PUR1_HUMAN IMDH1_HUMAN IMDH2_HUMAN GUAA_HUMAN GMPR1_HUMAN GMPR2_HUMAN PUR8_HUMAN B1AQM5_HUMAN AMPD1_HUMAN AMPD2_HUMAN -0.076 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available -0.076 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available -0.076 danazol 2949 DB01406 Estrogen Antagonists G03XA01 ESR1_HUMAN GNRHR_HUMAN GNRR2_HUMAN SHBG_HUMAN CCL2_HUMAN -0.076 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN -0.076 entacapone 4659568 DB00494 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX02 COMT_HUMAN -0.076 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available -0.076 nilutamide 4493 DB00665 Androgen Antagonists.Antineoplastic Agents L02BB02 ADA1A_HUMAN ANDR_HUMAN -0.076 dantrolene 2951 DB01219 Muscle Relaxants, Central M03CA01 RYR1_HUMAN ALBU_HUMAN -0.076 chloramphenicol 298 DB00446 Anti-Bacterial Agents.Protein Synthesis Inhibitors D06AX02.D10AF03.G01AA05.J01BA01.S01AA01.S02AA01.S03AA08 DAF_HUMAN -0.076 tinidazole 5479 DB00911 Alkylating Agents.Anti-Infectives.Antiprotozoals.Antitrichomonal Agents J01XD02.P01AB02 Not Available -0.076 9-hydroxyrisperidone 115237 DB01267 Antipsychotic Agents N05AX13 DRD2_HUMAN 5HT2A_HUMAN -0.076 zonisamide 5734 DB00909 Anticonvulsants.Antioxidants N03AX15 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN -0.076 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN -0.076 leflunomide 3899 DB01097 Adjuvants.Anti-inflammatory Agents.Antineoplastic Agents.Antiparasitic Agents.Antirheumatic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents L04AA13 PYRD_HUMAN LOX5_HUMAN -0.076 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN # High scoring drugs (side-effects) 24.795 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 14.104 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN 14.104 buserelin 42615 Not Available Not Available Not Available Not Available 14.104 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN 5.263 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.082 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN -0.082 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.082 leflunomide 3899 DB01097 Adjuvants.Anti-inflammatory Agents.Antineoplastic Agents.Antiparasitic Agents.Antirheumatic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents L04AA13 PYRD_HUMAN LOX5_HUMAN -0.082 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available -0.082 nifedipine 4485 DB01115 Calcium Channel Blockers.Dihydropyridines.Tocolytic Agents.Vasodilator Agents C08CA05 CAC2D_HUMAN -0.082 9-hydroxyrisperidone 115237 DB01267 Antipsychotic Agents N05AX13 DRD2_HUMAN 5HT2A_HUMAN -0.082 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN -0.082 demeclocycline 2983 DB00618 Anti-Bacterial Agents.Tetracyclines D06AA01.J01AA01 Not Available -0.082 oxytetracycline 4645 DB00595 Anti-Bacterial Agents.Tetracyclines D06AA03.G01AA07.J01AA06.S01AA04 Not Available -0.082 diclofenac 3032 DB00586 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) D11AX18.M01AB05.M02AA15.S01BC03 PGH1_HUMAN PGH2_HUMAN TTHY_HUMAN -0.082 clopidogrel 2806 DB00758 Antiplatelet Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors B01AC04 P2Y12_HUMAN CP3A3_HUMAN LYAM3_HUMAN -0.082 tetracycline 5412 DB00759 Anti-Bacterial Agents.Antiprotozoals.Protein Synthesis Inhibitors.Tetracyclines A01AB13.A01AB21.D06AA02.D06AA03.D06AA04.G01AA07.J01AA03.J01AA06.J01AA07.J01AA09.S01AA02.S01AA04.S01AA09.S02AA08.S03AA02 PRIO_HUMAN -0.082 buspirone 2477 DB00490 Anti-anxiety Agents.Anxiolytics sedatives and hypnotics.Serotonin Agonists N05BE01 5HT1A_HUMAN DRD2_HUMAN -0.082 warfarin 6691 DB00682 Anticoagulants.Coumarin and Indandione Derivatives.Rodenticides B01AA03 VKOR1_HUMAN THRB_HUMAN VKORL_HUMAN -0.082 doxycycline 3161 DB00254 Anti-Bacterial Agents.Antimalarials.Tetracyclines A01AB22.J01AA02 Not Available -0.082 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.082 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN -0.082 dexamethasone 3003 DB01234 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Antineoplastic Agents, Hormonal.Glucocorticoids A01AC02.C05AA09.D07AB19.D07XB05.D10AA03.H02AB02.R01AD03.S01BA01.S01CB01.S02BA06.S03BA01 GCR_HUMAN ANXA1_HUMAN NOS2A_HUMAN SDF1_HUMAN DAX1_HUMAN NFKB1_HUMAN -0.082 gentamicin 3467 DB00798 Anti-Bacterial Agents.Protein Synthesis Inhibitors D06AX07.J01GB03.S01AA11.S02AA14.S03AA06 LRP2_HUMAN -0.082 lithium 28112 DB01356 Not Available D11AX04.N05AN01 IMPA2_HUMAN IMPA1_HUMAN CTNB1_HUMAN GSK3B_HUMAN INPP_HUMAN -0.082 ibuprofen 3672 DB01050 Analgesics.Analgesics, Non-Narcotic.Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) C01EB16.G02CC01.M01AE01.M01AE14.M02AA13 PGH1_HUMAN PGH2_HUMAN ALBU_HUMAN -0.082 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN -0.082 retinoic acid 5538 DB00755 Antineoplastic Agents.Cell Stimulants and Proliferants.Keratolytic Agents D10AD01.D10AD04.D10AD51.D10BA01.L01XX14.L01XX22 RARG1_HUMAN RXRB_HUMAN AL1A1_HUMAN RARG2_HUMAN RAI3_HUMAN RXRG_HUMAN DAX1_HUMAN AL1A2_HUMAN TIG1_HUMAN -0.082 cyclosporine 2909 DB00091 Antifungal Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Immunomodulatory Agents.Immunosuppressive Agents L04AA01 CAMLG_HUMAN PPIA_HUMAN MDR1_HUMAN CANB2_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.076 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.076 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.076 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.076 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.076 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.076 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.076 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.076 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.076 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.076 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.076 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.076 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.076 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.076 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.076 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.076 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.076 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.076 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.076 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.076 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.076 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.076 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.076 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.076 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.076 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.076 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.076 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.076 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.076 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN # Low scoring drugs (side-effects) -0.082 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.082 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.082 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.082 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.082 N-0437 57537 Not Available Not Available Not Available Not Available -0.082 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.082 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.082 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.082 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.082 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.082 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.082 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.082 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.082 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.082 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.082 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.082 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.082 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.082 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.082 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.082 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.082 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.082 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.082 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN -0.082 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.082 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.082 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.082 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.082 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN #### Component 33 (Correlation 0.731): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 N-P (freq: 3) 0.008 O(~C)(~P) (freq: 13) # Non null, positive weight on side effects 0.5 depressive.psychosis (freq: 1) 0.5 recurrent.urinary.tract.infections (freq: 1) 0.5 rickets (freq: 1) 0.5 hyperaminoaciduria (freq: 1) # High scoring drugs (substructures) 17.231 ifosfamide 3690 DB01181 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Immunosuppressive Agents L01AA06 DNMT1_HUMAN 17.231 cyclophosphamide 2907 DB00531 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Antirheumatic Agents.Immunosuppressive Agents.Mutagens.Myeloablative Agonists L01AA01.L01DB07 Not Available 17.164 thiotepa 5453 DB04572 Not Available Not Available Not Available 0.007 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available 0.007 vitamin B12 2891 DB00115 Antianemic Agents.Essential Vitamin.Vitamins (Vitamin B Complex) B03BA01.B03BB01 AMNLS_HUMAN TCO1_HUMAN MTRR_HUMAN TCO2_HUMAN MMAA_HUMAN MMAB_HUMAN CUBN_HUMAN MUTA_HUMAN MMAC_HUMAN 0.007 hydroxocobalamin 4479097 DB00200 Anti-anemic Agents.Hematinics.Nutritional Supplement.Vitamin B Complex B03BA03.V03AB33 MMAC_HUMAN TCO2_HUMAN MMAA_HUMAN AMNLS_HUMAN TCO1_HUMAN MUTA_HUMAN MTRR_HUMAN MMAB_HUMAN METH_HUMAN CUBN_HUMAN 0.007 Mn-DPDP 3086672 Not Available Not Available Not Available Not Available 0.007 fosinopril 3419 DB00492 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA09 ACET_HUMAN ACE_HUMAN 0.007 TDF 5481350 DB00300 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF07 Not Available 0.007 adefovir dipivoxil 60871 DB00718 Antiviral Agents.Reverse Transcriptase Inhibitors J05AF08 Not Available 0.007 fosamprenavir 131536 DB01319 Anti-HIV Agents.HIV Protease Inhibitors.Prodrugs J05AE07 Not Available 0.007 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN 0.007 malathion 4004 DB00772 Cholinesterase Inhibitors.Insecticides P03AX03 Not Available 0.007 echothiophate 10548 DB01057 Cholinesterase Inhibitors.Miotics.Parasympathomimetics Not Available CHLE_HUMAN -0.059 letrozole 3902 DB01006 Antineoplastic Agents.Aromatase Inhibitors L02BG04 ESR1_HUMAN ERBB2_HUMAN CP19A_HUMAN -0.059 anastrozole 2187 DB01217 Antineoplastic Agents.Antineoplastic Agents, Hormonal.Aromatase Inhibitors L02BG03 CP19A_HUMAN -0.059 lodoxamide 44564 Not Available Not Available Not Available Not Available -0.059 bicalutamide 2375 DB01128 Androgen Antagonists.Antineoplastic Agents L02BB03 ANDR_HUMAN IL6_HUMAN ESR2_HUMAN -0.059 verapamil 2520 DB00661 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Calcium Channel Blockers.Calcium-channel blocking agents.Vasodilator Agents C08DA01 CCG1_HUMAN CACB2_HUMAN KCNH2_HUMAN CAC1S_HUMAN CAC1C_HUMAN CAC1I_HUMAN SCN5A_HUMAN CAH1_HUMAN IRK11_HUMAN CACB4_HUMAN CAC1G_HUMAN CAC1F_HUMAN CACB3_HUMAN CAC1D_HUMAN CACB1_HUMAN -0.059 levocabastine 3915 DB01106 Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating R01AC02.S01GX02 NTR2_HUMAN HRH1_HUMAN -0.059 citalopram 2771 DB00215 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB04.N06AB10 SC6A4_HUMAN -0.059 entacapone 4659568 DB00494 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX02 COMT_HUMAN -0.059 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.059 milrinone 4197 DB00235 Cardiotonic Agents.Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Vasodilator Agents C01CE02 PDE3A_HUMAN PDE4A_HUMAN -0.059 sodium bicarbonate 8953 DB01390 Antidiarrheals Not Available Not Available -0.059 NaCl 5234 Not Available Not Available Not Available Not Available -0.059 Gd-EOB-DTPA 450096 Not Available Not Available Not Available Not Available -0.059 gold sodium thiomalate 11954225 Not Available Not Available Not Available Not Available -0.059 gadoversetamide 444013 DB00538 Contrast Agents.Contrast Media V08CA06 Not Available # High scoring drugs (side-effects) 44.632 ifosfamide 3690 DB01181 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Immunosuppressive Agents L01AA06 DNMT1_HUMAN 14.833 cyclophosphamide 2907 DB00531 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Antirheumatic Agents.Immunosuppressive Agents.Mutagens.Myeloablative Agonists L01AA01.L01DB07 Not Available -0.067 citalopram 2771 DB00215 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB04.N06AB10 SC6A4_HUMAN -0.067 verapamil 2520 DB00661 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Calcium Channel Blockers.Calcium-channel blocking agents.Vasodilator Agents C08DA01 CCG1_HUMAN CACB2_HUMAN KCNH2_HUMAN CAC1S_HUMAN CAC1C_HUMAN CAC1I_HUMAN SCN5A_HUMAN CAH1_HUMAN IRK11_HUMAN CACB4_HUMAN CAC1G_HUMAN CAC1F_HUMAN CACB3_HUMAN CAC1D_HUMAN CACB1_HUMAN -0.067 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN -0.067 estrogen 3285 DB00977 Estrogens G03CA01 ESR1_HUMAN PXR_HUMAN -0.067 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN -0.067 progesterone 4920 DB00396 Contraceptives.Progestins G03AC06.G03DA02.G03DA03.G03DA04.L02AB02 PRGR_HUMAN ESR1_HUMAN CP17A_HUMAN -0.067 anastrozole 2187 DB01217 Antineoplastic Agents.Antineoplastic Agents, Hormonal.Aromatase Inhibitors L02BG03 CP19A_HUMAN -0.067 letrozole 3902 DB01006 Antineoplastic Agents.Aromatase Inhibitors L02BG04 ESR1_HUMAN ERBB2_HUMAN CP19A_HUMAN -0.067 raloxifene 5035 DB00481 Antihypocalcemic Agents.Bone Density Conservation Agents.Estrogen Antagonists.Osteoporosis Prophylactic.Selective Estrogen Receptor Modulators G03XC01 ESR1_HUMAN ESR2_HUMAN -0.067 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available -0.067 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN -0.067 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.067 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.067 levonorgestrel 4542 DB00367 Contraceptive Agents, Female.Contraceptives.Contraceptives, Oral, Synthetic G02BA03.G03AC03 PRGR_HUMAN ESR1_HUMAN -0.067 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN -0.067 vardenafil 110634 DB00862 Anti-Impotence Agents.Phosphodiesterase Inhibitors.Vasoconstrictor Agents G04BE09 PDE5A_HUMAN -0.067 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN -0.067 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.067 topiramate 5514 DB00273 Anti-Obesity Agents.Anticonvulsants.Neuroprotective Agents N03AX11 GBRA1_HUMAN SCN1A_HUMAN CAH2_HUMAN CAH4_HUMAN GRIK1_HUMAN -0.067 bumetanide 2471 DB00887 Diuretics.Diuretics, Sulfamyl.Sodium Potassium Chloride Symporter Inhibitors C03CA02 S12A1_HUMAN CFTR_HUMAN S12A2_HUMAN S12A4_HUMAN S12A5_HUMAN -0.067 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.067 telithromycin 3002190 DB00976 Anti-Bacterial Agents.Ketolides J01FA15 CP3A3_HUMAN -0.067 SU11248 5329102 DB01268 Angiogenesis Inhibitors.Antineoplastic Agents L01XE04 PGFRB_HUMAN VGFR1_HUMAN VGFR2_HUMAN VGFR3_HUMAN KIT_HUMAN FLT3_HUMAN CSF1R_HUMAN PGFRA_HUMAN RET_HUMAN -0.067 naproxen 1302 DB00788 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Gout Suppressants G02CC02.M01AE02.M02AA12 PGH1_HUMAN PGH2_HUMAN -0.067 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.067 betaxolol 2369 DB00195 Adrenergic beta-Antagonists.Antihypertensive Agents.EENT Drugs.Sympatholytics C07AB05.S01ED02 ADRB1_HUMAN -0.067 iopromide 3736 Not Available Not Available Not Available Not Available # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.059 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.059 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.059 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.059 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.059 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.059 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.059 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.059 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.059 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.059 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.059 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.059 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.059 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.059 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.059 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.059 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.059 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.059 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.059 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.059 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.059 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.059 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.059 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.059 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.059 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.059 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.059 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.059 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.059 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN # Low scoring drugs (side-effects) -0.067 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.067 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.067 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.067 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.067 N-0437 57537 Not Available Not Available Not Available Not Available -0.067 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.067 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.067 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.067 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.067 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.067 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.067 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.067 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.067 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.067 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.067 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.067 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.067 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.067 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.067 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.067 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.067 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.067 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.067 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.067 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.067 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.067 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN -0.067 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN -0.067 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN #### Component 39 (Correlation 0.721): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 N-P (freq: 3) 0.003 >= 2 saturated or aromatic heteroatom-containing ring size 3 (freq: 1) 0.003 >= 2 saturated or aromatic nitrogen-containing ring size 3 (freq: 1) 0.003 >= 2 any ring size 3 (freq: 1) # Non null, positive weight on side effects 0.909 lymphocytic.leukemia (freq: 4) 0.385 pyrexia.of.unknown.origin (freq: 2) 0.156 generalized.seizures (freq: 3) 0.019 myxedema (freq: 4) 0.019 renal.tumor (freq: 4) # High scoring drugs (substructures) 17.403 thiotepa 5453 DB04572 Not Available Not Available Not Available 17.165 ifosfamide 3690 DB01181 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Immunosuppressive Agents L01AA06 DNMT1_HUMAN 17.165 cyclophosphamide 2907 DB00531 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Antirheumatic Agents.Immunosuppressive Agents.Mutagens.Myeloablative Agonists L01AA01.L01DB07 Not Available -0.058 Bax 216239 DB00398 Anticancer Agents.Antineoplastic Agents.Protein Kinase Inhibitors L01XE05 BRAF1_HUMAN FLT3_HUMAN RAF1_HUMAN VGFR3_HUMAN PGFRB_HUMAN KIT_HUMAN VGFR2_HUMAN -0.058 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.058 erlotinib 176870 DB00530 Protein Kinase Inhibitors L01XE03 EGFR_HUMAN -0.058 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available -0.058 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN -0.058 ads 5462337 DB01250 Anti-Inflammatory Agents, Non-Steroidal.Gastrointestinal Agents A07EC03 Not Available -0.058 topotecan 5515 DB01030 Antineoplastic Agents.Enzyme Inhibitors L01XX17 TOP1M_HUMAN TOP1_HUMAN ABCG2_HUMAN -0.058 acebutolol 1978 DB01193 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents C07AB04 ADRB1_HUMAN -0.058 trimetrexate 5582 DB01157 Antibiotics.Antifungal Agents.Antimetabolites, Antineoplastic.Antiprotozoals.Folic Acid Antagonists P01AX07 DYR_HUMAN -0.058 primaquine 4908 DB01087 Antimalarial Agents.Antimalarials.Antiprotozoal Agents P01BA03 HBA_HUMAN -0.058 5-aminosalicylic acid 4075 DB00244 Anti-Inflammatory Agents, Non-Steroidal A07EC02 PGH1_HUMAN PGH2_HUMAN -0.058 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN -0.058 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.058 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN -0.058 vinblastine 13342 DB00570 Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA01 TBB2_HUMAN JUN_HUMAN MDR1_HUMAN -0.058 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.058 terconazole 5404 DB00251 Antifungal Agents.Antifungals G01AG02 CP51A_HUMAN -0.058 ketoconazole 3823 DB01026 Antifungal Agents.Antifungals D01AC08.G01AF11.J02AB02 CP51A_HUMAN -0.058 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN -0.058 prazosin 4893 DB00457 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Antihypertensive Agents C02CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN -0.058 pantoprazole 4679 DB00213 Anti-Ulcer Agents.Proton-pump Inhibitors A02BC02 AT1A1_HUMAN AT12A_HUMAN ATP4A_HUMAN -0.058 omeprazole 4594 DB00338 Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC01.A02BC05 ATP4A_HUMAN -0.058 dofetilide 71329 DB00204 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Potassium Channel Blockers C01BD04 KCNK2_HUMAN KCNH2_HUMAN IRK12_HUMAN -0.058 terazosin 5401 DB01162 Adrenergic alpha-Antagonists.Antineoplastic Agents.Platelet Aggregation Inhibitors G04CA03 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN -0.058 irinotecan 3750 DB00762 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Enzyme Inhibitors.Parasympathomimetics.Prodrugs.Radiation-Sensitizing Agents L01XX19 TOP1M_HUMAN TOP1_HUMAN -0.058 indomethacin 3715 DB00328 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cardiovascular Agents.Cyclooxygenase Inhibitors.Gout Suppressants.Nonsteroidal Antiinflammatory Agents (NSAIDs).Tocolytic Agents C01EB03.M01AB01 PGH1_HUMAN PGH2_HUMAN # High scoring drugs (side-effects) 13.766 cyclophosphamide 2907 DB00531 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Antirheumatic Agents.Immunosuppressive Agents.Mutagens.Myeloablative Agonists L01AA01.L01DB07 Not Available 13.479 clomiphene citrate 2800 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN 13.479 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN 13.479 thiotepa 5453 DB04572 Not Available Not Available Not Available 10.999 ifosfamide 3690 DB01181 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Immunosuppressive Agents L01AA06 DNMT1_HUMAN 8.025 salmeterol 5152 DB00938 Adrenergic beta-Agonists.Bronchodilator Agents.Sympathomimetic R03AC12 ADRB2_HUMAN 2.597 norfloxacin 4539 DB01059 Anti-Bacterial Agents.Anti-Infectives.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA06.S01AX12 TOP2A_HUMAN 2.597 chlorambucil 2708 DB00291 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AA02 Not Available 0.195 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN 0.195 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN 0.195 thalidomide 5426 DB01041 Angiogenesis Inhibitors.Immunosuppressive Agents.Leprostatic Agents.Teratogens L04AX02 TNFA_HUMAN NFKB1_HUMAN PGH2_HUMAN 0.195 THA 1935 DB00382 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06AA18.N06DA01 ACES_HUMAN 0.195 lithium 28112 DB01356 Not Available D11AX04.N05AN01 IMPA2_HUMAN IMPA1_HUMAN CTNB1_HUMAN GSK3B_HUMAN INPP_HUMAN 0.195 bicarbonate 767 DB01390 Antidiarrheals Not Available Not Available -0.091 5-aminosalicylic acid 4075 DB00244 Anti-Inflammatory Agents, Non-Steroidal A07EC02 PGH1_HUMAN PGH2_HUMAN -0.091 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available -0.091 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.091 octreotide 54374 DB00104 Anabolic Agents.Antineoplastic Agents, Hormonal.Gastrointestinal Agents.Hormone Replacement Agents H01CB02 SSR1_HUMAN SSR5_HUMAN NK2R_HUMAN -0.091 neomycin 504578 DB00994 Anti-Bacterial Agents.Antibiotics A01AB08.A07AA01.B05CA09.D06AX04.D09AA01.J01GB05.R02AB01.S01AA03.S01AA07.S02AA07.S03AA01 Not Available -0.091 kanamycin 815 DB01172 Anti-Bacterial Agents.Protein Synthesis Inhibitors A07AA08.J01GB04.S01AA24 Not Available -0.091 anagrelide 2182 DB00261 Antithrombotic Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors L01XX35 PDE3A_HUMAN -0.091 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN -0.091 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.091 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN -0.091 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.091 bicalutamide 2375 DB01128 Androgen Antagonists.Antineoplastic Agents L02BB03 ANDR_HUMAN IL6_HUMAN ESR2_HUMAN -0.091 oxaliplatin 4609 DB00526 Antineoplastic Agents L01XA03 Not Available -0.091 rapamycin 5040 DB00877 Anti-Bacterial Agents.Antibiotics, Antineoplastic.Antifungal Agents.Antifungals.Immunosuppressive Agents L04AA10 FKB1A_HUMAN -0.091 benazepril 2311 DB00542 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA07 ACET_HUMAN ACE_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.058 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.058 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.058 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.058 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.058 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.058 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.058 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.058 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.058 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.058 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.058 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.058 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.058 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.058 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.058 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.058 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.058 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.058 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.058 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.058 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.058 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.058 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.058 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.058 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.058 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN -0.058 oxcarbazepine 34312 DB00776 Anticonvulsants N03AF02 SCN5A_HUMAN -0.058 olopatadine 60865 DB00768 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Antihistamines.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating R01AC08.S01GX09 HRH1_HUMAN S10A1_HUMAN -0.058 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.058 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE # Low scoring drugs (side-effects) -0.091 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.091 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.091 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.091 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.091 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.091 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.091 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.091 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.091 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.091 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.091 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN -0.091 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN -0.091 alpha-methyl-p-tyrosine 3125 DB00765 Enzyme Inhibitors Not Available TY3H_HUMAN -0.091 galactose 206 DB03989 Not Available Not Available Not Available -0.091 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.091 zanamivir 5721 DB00558 Antiviral Agents.Enzyme Inhibitors.Neuraminidase Inhibitors J05AH01 Not Available -0.091 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.091 nalbuphine 4419 DB00844 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AF02 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.091 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.091 apomorphine 2215 DB00714 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists G04BE07.N04BC07 DRD2_HUMAN DRD1_HUMAN DRD4_HUMAN DRD3_HUMAN DRD5_HUMAN D1IP_HUMAN -0.091 trihexyphenidyl 5572 DB00376 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists N04AA01 ACM1_HUMAN -0.091 propoxyphene 10100 DB00647 Analgesics.Analgesics, Opioid.Antitussives.Narcotics N02AC04.N02AC54.N02AC74 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.091 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN -0.091 digoxin 3062 DB00390 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Cardiotonic Agents.Enzyme Inhibitors C01AA02.C01AA05.C01AA08.V03AB24 AT1A1_HUMAN SO1B1_HUMAN -0.091 methylergometrine 4140 DB00353 Oxytocics Not Available DRD1_HUMAN -0.091 meperidine 4058 DB00454 Adjuvants.Adjuvants, Anesthesia.Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists N02AB02 OPRK_HUMAN NMD3A_HUMAN -0.091 cabergoline 2512 DB00248 Antineoplastic Agents.Antiparkinson Agents.Dopamine Agonists G02CB03.N04BC06 DRD2_HUMAN -0.091 clonidine 2803 DB00575 Adrenergic alpha-Agonists.Analgesics.Antihypertensive Agents.Central Alpha-Agonists.Sympatholytics C02AC01.N02CX02.S01EA03.S01EA04 ADA2A_HUMAN NK2R_HUMAN -0.091 amphetamine 3007 DB00182 Adrenergic Agents.Adrenergic Uptake Inhibitors.Amphetamines.Central Nervous System Stimulants.Dopamine Agents.Dopamine Uptake Inhibitors.Sympathomimetics N06BA01.N06BA02 ADA1A_HUMAN ADA2A_HUMAN SC6A3_HUMAN CART_HUMAN TAAR1_HUMAN #### Component 13 (Correlation 0.716): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 S-C=N-[#1] (freq: 4) 0.008 O=S-C-N (freq: 6) # Non null, positive weight on side effects 0.705 normal.laboratory (freq: 1) 0.705 carcinoid.tumors (freq: 1) 0.079 esophageal.stricture (freq: 11) # High scoring drugs (substructures) 14.954 pantoprazole 4679 DB00213 Anti-Ulcer Agents.Proton-pump Inhibitors A02BC02 AT1A1_HUMAN AT12A_HUMAN ATP4A_HUMAN 14.954 rabeprazole 5029 DB01129 Anti-Ulcer Agents.Enzyme Inhibitors A02BC04 ATP4B_HUMAN ATP4A_HUMAN 14.954 omeprazole 4594 DB00338 Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC01.A02BC05 ATP4A_HUMAN 14.954 lansoprazole 3883 DB00448 Anti-Infective Agents.Anti-Infectives.Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC03 ATP4A_HUMAN 0.03 acetazolamide 1986 DB00819 Anticonvulsants.Carbonic Anhydrase Inhibitors.Diuretics S01EC01 CAH1_HUMAN AQP1_HUMAN CAH12_HUMAN CAH2_HUMAN CAH14_MOUSE 0.03 tipranavir 65027 DB00932 Anti-HIV Agents.HIV Protease Inhibitors J05AE09 Not Available -0.068 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available -0.068 Gd-EOB-DTPA 450096 Not Available Not Available Not Available Not Available -0.068 gold sodium thiomalate 11954225 Not Available Not Available Not Available Not Available -0.068 gadoversetamide 444013 DB00538 Contrast Agents.Contrast Media V08CA06 Not Available -0.068 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.068 gadoteridol 60714 DB00597 Contrast Agents.Contrast Media V08CA04 Not Available -0.068 sodium acetate 22507 Not Available Not Available Not Available Not Available -0.068 sodium bicarbonate 8953 DB01390 Antidiarrheals Not Available Not Available -0.068 NaCl 5234 Not Available Not Available Not Available Not Available -0.068 cefoperazone 2629 DB01329 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD12 ALBU_HUMAN -0.068 cefotetan 50614 DB01330 Anti-Bacterial Agents J01DC05 Not Available -0.068 cefazolin 2617 DB01327 Anti-Bacterial Agents.Cephalosporins J01DB04 MRP4_HUMAN ALBU_HUMAN PON1_HUMAN -0.068 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.068 olmesartan medoxomil 130881 DB00275 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA08 AGTR1_HUMAN -0.068 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN -0.068 ribavirin 5064 DB00811 Antimetabolites.Antiviral Agents J05AB04 ENPP1_HUMAN 5NTC_HUMAN IMDH1_HUMAN -0.068 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available -0.068 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.068 valsartan 5650 DB00177 Angiotensin II Receptor Antagonists.Antihypertensive Agents C09CA03 AGTR1_HUMAN -0.068 terconazole 5404 DB00251 Antifungal Agents.Antifungals G01AG02 CP51A_HUMAN -0.068 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.068 losartan 3961 DB00678 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Anti-Arrhythmia Agents.Antiarrhythmic Agents.Antihypertensive Agents C09CA01 AGTR1_HUMAN -0.068 letrozole 3902 DB01006 Antineoplastic Agents.Aromatase Inhibitors L02BG04 ESR1_HUMAN ERBB2_HUMAN CP19A_HUMAN # High scoring drugs (side-effects) 21.662 lansoprazole 3883 DB00448 Anti-Infective Agents.Anti-Infectives.Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC03 ATP4A_HUMAN 21.662 omeprazole 4594 DB00338 Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC01.A02BC05 ATP4A_HUMAN 0.656 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN 0.656 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 0.656 rabeprazole 5029 DB01129 Anti-Ulcer Agents.Enzyme Inhibitors A02BC04 ATP4B_HUMAN ATP4A_HUMAN 0.656 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 0.656 duloxetine 60835 DB00476 Adrenergic Uptake Inhibitors.Antidepressive Agents.Dopamine Uptake Inhibitors.Serotonin Uptake Inhibitors N06AX21 SC6A4_HUMAN SC6A3_HUMAN SC6A2_HUMAN 0.656 fentanyl 3345 DB00813 Adjuvants.Adjuvants, Anesthesia.Analgesics.Analgesics, Opioid.Anesthetics.Anesthetics, Intravenous.Narcotics.Opiate Agonists N01AH01.N02AB03 OPRM_HUMAN OPRD_HUMAN 0.656 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN 0.656 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN 0.656 alendronate 2088 DB00630 Antihypocalcemic Agents.Antiresorptives.Bisphosphonates.Bone Density Conservation Agents M05BA04 FPPS_HUMAN PTN4_HUMAN -0.056 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available -0.056 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN -0.056 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN -0.056 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available -0.056 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.056 estazolam 3261 DB01215 Anti-anxiety Agents.Anticonvulsants.GABA Modulators N05CD04 BZRP_HUMAN -0.056 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.056 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN -0.056 norfloxacin 4539 DB01059 Anti-Bacterial Agents.Anti-Infectives.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA06.S01AX12 TOP2A_HUMAN -0.056 lomefloxacin 3948 DB00978 Anti-Infective Agents.Anti-Infective Agents, Urinary.Antitubercular Agents.Photosensitizing Agents J01MA07.S01AX17 TOP2A_HUMAN -0.056 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.056 sertraline 5203 DB01104 Antidepressants.Antidepressive Agents.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB06 SC6A4_HUMAN CP3A3_HUMAN 5HT1A_HUMAN -0.056 temozolomide 5394 DB00853 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AX03 Not Available -0.056 oxaliplatin 4609 DB00526 Antineoplastic Agents L01XA03 Not Available -0.056 capecitabine 60953 DB01101 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Prodrugs L01BC06 TYSY_HUMAN DPYD_HUMAN -0.056 donepezil 3152 DB00843 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA02 ACES_HUMAN 5HT2A_HUMAN -0.056 sumatriptan 5358 DB00669 Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC01 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT2B_HUMAN -0.056 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.068 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.068 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.068 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.068 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.068 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.068 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.068 chlordiazepoxide 2712 DB00475 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA02 GBRA1_HUMAN -0.068 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.068 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.068 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.068 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.068 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.068 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.068 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.068 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.068 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.068 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.068 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.068 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.068 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.068 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.068 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.068 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.068 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.068 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.068 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.068 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.068 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.068 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN # Low scoring drugs (side-effects) -0.056 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.056 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.056 bicarbonate 767 DB01390 Antidiarrheals Not Available Not Available -0.056 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.056 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.056 N-0437 57537 Not Available Not Available Not Available Not Available -0.056 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.056 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.056 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.056 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.056 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.056 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.056 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.056 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.056 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.056 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.056 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.056 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.056 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.056 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.056 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.056 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.056 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.056 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.056 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.056 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN -0.056 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.056 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.056 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN #### Component 66 (Correlation 0.715): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 1 unsaturated non-aromatic carbon-only ring size 5 (freq: 3) 0.008 Cc1ccc(S)cc1 (freq: 17) # Non null, positive weight on side effects 0.884 mixed.connective.tissue.disease (freq: 1) 0.449 disorder.of.lipid.metabolism (freq: 2) 0.121 hyperamylasemia (freq: 4) 0.034 acute.psychosis (freq: 5) # High scoring drugs (substructures) 17.223 sulindac 5352 DB00605 Anti-Inflammatory Agents, Non-Steroidal.Antineoplastic Agents.Cyclooxygenase Inhibitors M01AB02 PDE2A_HUMAN PGH2_HUMAN RASH_HUMAN EGF_HUMAN ALBU_HUMAN MMP2_HUMAN ALDR_HUMAN PGH1_HUMAN MK03_HUMAN PPARD_HUMAN 17.164 abacavir 1971 DB01048 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF06 Not Available 17.164 biperiden 2381 DB00810 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists.Parasympatholytics N04AA02 ACHA2_HUMAN ACM1_HUMAN -0.001 tolazamide 5503 DB00839 Hypoglycemic Agents A10BB05 IRK1_HUMAN -0.001 tazarotene 5381 DB00799 Dermatologic Agents.Keratolytic Agents.Prodrugs.Teratogens D05AX05 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN -0.001 gliclazide 3475 DB01120 Hypoglycemic Agents.Sulfonylureas A10BB09 IRK1_HUMAN ABCC8_HUMAN ALBU_HUMAN VEGFA_HUMAN -0.001 hydroflumethiazide 3647 DB00774 Antihypertensive Agents.Diuretics.Diuretics, Thiazide.Sodium Chloride Symporter Inhibitors C03AA02 S12A1_HUMAN AT1A1_HUMAN CAH4_HUMAN KCMA1_HUMAN CAH2_HUMAN CAH1_HUMAN -0.001 bendrofluazide 2315 DB00436 Antihypertensive Agents.Diuretics.Diuretics, Thiazide.Sodium Chloride Symporter Inhibitors C03AA01 S12A3_HUMAN CAH1_HUMAN CAH2_HUMAN CAH4_HUMAN KCMA1_HUMAN -0.001 trifluoperazine 5566 DB00831 Antiemetics.Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AB06 DRD2_HUMAN ADA1A_HUMAN ATP4A_HUMAN D1IP_HUMAN -0.001 fluphenazine 3372 DB00623 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AB02 DRD2_HUMAN CALM_HUMAN DRD1_HUMAN -0.001 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN -0.001 bosentan 104865 DB00559 Antihypertensive Agents C02KX01 EDNRB_HUMAN EDNRA_HUMAN ABCBB_HUMAN -0.001 rofecoxib 5090 DB00533 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase 2 Inhibitors.Cyclooxygenase Inhibitors M01AH02 PGH2_HUMAN ELN_HUMAN PGH1_HUMAN -0.001 probenecid 4911 DB01032 Adjuvants, Pharmaceutic.Uricosuric Agents M04AB01 O95820_HUMAN ALBU_HUMAN MRP1_HUMAN OAT4_HUMAN -0.001 glibenclamide 3488 DB01016 Antiarrhythmic Agents.Hypoglycemic Agents.Sulfonylureas A10BB01 IRK5_HUMAN IRK1_HUMAN MRP3_HUMAN ABCC9_HUMAN ABCBB_HUMAN ABCA1_HUMAN CFTR_HUMAN MRP1_HUMAN ABCC8_HUMAN IRK11_HUMAN -0.001 glipizide 3478 DB01067 Hypoglycemic Agents A10BB07 IRK1_HUMAN -0.001 glimepiride 3476 DB00222 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Hypoglycemic Agents.Immunosuppressive Agents.Sulfonylureas A10BB12 IRK1_HUMAN IRK11_HUMAN -0.001 tolbutamide 5505 DB01124 Hypoglycemic Agents.Sulfonylureas A10BB03.V04CA01 IRK1_HUMAN -0.001 mafenide acetate 3998 Not Available Not Available Not Available Not Available -0.059 cyproterone 3015 DB04839 Androgen Antagonists Not Available ANDR_HUMAN -0.059 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.059 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.059 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.059 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.059 eplerenone 150310 DB00700 Aldosterone Antagonists.Antihypertensive Agents C03DA04 MCR_HUMAN -0.059 tiotropium 60831 DB01409 Anticholinergic Agents.Bronchodilator Agents.Cholinergic Antagonists.Muscarinic Antagonists.Parasympatholytics R03BB04 ACM3_HUMAN -0.059 Buscopan 3636 DB00747 Adjuvants.Adjuvants, Anesthesia.Antimuscarinics.Antispasmodics.Cholinergic Antagonists.Muscarinic Antagonists.Mydriatics A03BB01.A03BB03.A04AD01.N05CM05.S01FA02.S01FA03 ACM1_HUMAN -0.059 varenicline 170361 DB01273 Nicotinic Agonists N07BA03 ACHA4_HUMAN ACHA7_HUMAN -0.059 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN # High scoring drugs (side-effects) 26.746 sulindac 5352 DB00605 Anti-Inflammatory Agents, Non-Steroidal.Antineoplastic Agents.Cyclooxygenase Inhibitors M01AB02 PDE2A_HUMAN PGH2_HUMAN RASH_HUMAN EGF_HUMAN ALBU_HUMAN MMP2_HUMAN ALDR_HUMAN PGH1_HUMAN MK03_HUMAN PPARD_HUMAN 11.219 abacavir 1971 DB01048 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF06 Not Available 9.413 gliclazide 3475 DB01120 Hypoglycemic Agents.Sulfonylureas A10BB09 IRK1_HUMAN ABCC8_HUMAN ALBU_HUMAN VEGFA_HUMAN 1.744 ritonavir 5076 DB00503 Anti-HIV Agents.HIV Protease Inhibitors J05AE03 Not Available 1.744 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN 1.744 tipranavir 65027 DB00932 Anti-HIV Agents.HIV Protease Inhibitors J05AE09 Not Available 0.389 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN 0.389 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN 0.389 citalopram 2771 DB00215 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB04.N06AB10 SC6A4_HUMAN 0.389 disopyramide 3114 DB00280 Anti-Arrhythmia Agents.Antiarrhythmic Agents C01BA03 SCN5A_HUMAN A1AG1_HUMAN -0.062 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.062 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.062 maprotiline 4011 DB00934 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Second-Generation N06AA21 HRH1_HUMAN SC6A2_HUMAN ADA1A_HUMAN AOFB_HUMAN -0.062 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.062 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.062 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.062 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN -0.062 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.062 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.062 bupropion 444 DB01156 Antidepressive Agents.Antidepressive Agents, Second-Generation.Dopamine Uptake Inhibitors N07BA02 SC6A3_HUMAN SC6A2_HUMAN -0.062 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.062 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.062 penicillin G 2349 DB01053 Anti-Bacterial Agents.Penicillins J01CE01.J01CE02.J01CE10.S01AA14 Not Available -0.062 amoxicillin 2171 DB01060 Anti-Bacterial Agents.Penicillins J01CA04 Not Available -0.062 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available -0.062 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available -0.062 penicillin V 4730 DB00417 Anti-Bacterial Agents.Penicillins J01CE02.J01CE10 Not Available -0.062 tetracycline 5412 DB00759 Anti-Bacterial Agents.Antiprotozoals.Protein Synthesis Inhibitors.Tetracyclines A01AB13.A01AB21.D06AA02.D06AA03.D06AA04.G01AA07.J01AA03.J01AA06.J01AA07.J01AA09.S01AA02.S01AA04.S01AA09.S02AA08.S03AA02 PRIO_HUMAN -0.062 naltrexone 4428 DB00704 Alcohol Antagonists.Anti-craving Agents.Depressants.Narcotic Antagonists.Opiate Antagonists N07BB04 OPRM_HUMAN TNFA_HUMAN OPRK_HUMAN OPRD_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.059 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.059 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.059 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.059 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.059 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.059 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.059 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.059 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.059 lactate 612 DB04398 Not Available Not Available Not Available -0.059 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.059 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.059 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.059 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.059 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.059 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.059 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.059 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.059 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.059 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.059 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.059 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.059 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.059 DFMO 3009 Not Available Not Available Not Available Not Available -0.059 dicyclomine 3042 DB00804 Anticholinergic Agents.Antimuscarinics.Antispasmodics.Muscarinic Antagonists.Parasympatholytics A03AA07 ACM1_HUMAN -0.059 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.059 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.059 enflurane 3226 DB00228 Anesthetics, Inhalation.General Anesthetics N01AB04 AT2C1_HUMAN NU1M_HUMAN GLRA1_HUMAN GRIA1_HUMAN GBRA1_HUMAN KCNA1_HUMAN ATPD_HUMAN KCMA1_HUMAN -0.059 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.059 ethosuximide 3291 DB00593 Anticonvulsants.Succinimides N03AD01 CAC1G_HUMAN # Low scoring drugs (side-effects) -0.062 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.062 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.062 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.062 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.062 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.062 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.062 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.062 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.062 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.062 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.062 lactate 612 DB04398 Not Available Not Available Not Available -0.062 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.062 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.062 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.062 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.062 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.062 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.062 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.062 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.062 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.062 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.062 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.062 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.062 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.062 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.062 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.062 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.062 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.062 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available #### Component 5 (Correlation 0.709): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 1 saturated or aromatic nitrogen-containing ring size 4 (freq: 34) 0.008 >= 1 saturated or aromatic heteroatom-containing ring size 4 (freq: 37) # Non null, positive weight on side effects 0.936 pseudomembranous.colitis (freq: 48) 0.277 nephropathy (freq: 58) 0.208 serum.sickness (freq: 47) 0.068 Diaper.rash (freq: 7) # High scoring drugs (substructures) 5.047 carbenicillin indanyl sodium 2575 DB00415 Anti-Bacterial Agents.Penicillins J01CA01.J01CA02.J01CA06.J01CA14.J01CA15.S01AA19 Not Available 5.047 LCBF 3956 DB00447 Anti-Bacterial Agents.Anti-Infective Agents.Antibiotics J01DC08 Not Available 5.047 cephalexin 2666 DB00567 Anti-Bacterial Agents.Cephalosporins J01DB01 Not Available 5.047 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available 5.047 ceftazidime 2650 DB00438 Anti-Bacterial Agents J01DD02 Not Available 5.047 cefprozil 2646 DB01150 Anti-Bacterial Agents.Cephalosporins J01DC10 Not Available 5.047 cefoxitin 2637 DB01331 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DC01 Not Available 5.047 cefoperazone 2629 DB01329 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD12 ALBU_HUMAN 5.047 cefadroxil 2610 DB01140 Anti-Bacterial Agents.Cephalosporins J01DB05 S15A1_HUMAN S15A2_HUMAN 5.047 cefaclor 2609 DB00833 Anti-Bacterial Agents.Cephalosporins J01DC04 Not Available 5.047 cefditoren 9571074 DB01066 Anti-Bacterial Agents J01DD16 Not Available 5.047 cefdinir 6398970 DB00535 Anti-Bacterial Agents.Anti-Infectives J01DD15 PERM_HUMAN 5.047 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available 5.047 cefixime 2675 DB00671 Anti-Bacterial Agents.Cephalosporins J01DD08 Not Available 5.047 ceftriaxone 2656 DB01212 Anti-Bacterial Agents.Cephalosporins J01DD04 Not Available 5.047 ceftizoxime 2655 DB01332 Anti-Bacterial Agents.Cephalosporins J01DD07 Not Available 5.047 cephem 2654 DB01415 Anti-Bacterial Agents.Cephalosporins J01DD14 S15A1_HUMAN 5.047 cefotaxime 2631 DB00493 Anti-Bacterial Agents J01DD01 Not Available 5.047 cefepime 2622 DB01413 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DE01 Not Available 5.047 aztreonam 2274 DB00355 Anti-Bacterial Agents J01DF01 Not Available 5.047 cefotetan 50614 DB01330 Anti-Bacterial Agents J01DC05 Not Available 5.047 cephradine 2673 DB01333 Anti-Bacterial Agents J01DB09 Not Available 5.047 cefazolin 2617 DB01327 Anti-Bacterial Agents.Cephalosporins J01DB04 MRP4_HUMAN ALBU_HUMAN PON1_HUMAN 5.047 ertapenem 150610 DB00303 Anti-Bacterial Agents.Antibacterial Agents J01DH03 Not Available 5.047 piperacillin 4834 DB00319 Anti-Bacterial Agents.Penicillins J01CA12 Not Available 5.047 penicillin V 4730 DB00417 Anti-Bacterial Agents.Penicillins J01CE02.J01CE10 Not Available 5.047 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available 5.047 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available 5.047 carbenicillin 2559 DB00578 Anti-Bacterial Agents J01CA03 Not Available # High scoring drugs (side-effects) 6.598 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available 6.598 cefdinir 6398970 DB00535 Anti-Bacterial Agents.Anti-Infectives J01DD15 PERM_HUMAN 6.598 cephem 2654 DB01415 Anti-Bacterial Agents.Cephalosporins J01DD14 S15A1_HUMAN 6.598 cefprozil 2646 DB01150 Anti-Bacterial Agents.Cephalosporins J01DC10 Not Available 6.598 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available 5.834 cefditoren 9571074 DB01066 Anti-Bacterial Agents J01DD16 Not Available 5.834 cefadroxil 2610 DB01140 Anti-Bacterial Agents.Cephalosporins J01DB05 S15A1_HUMAN S15A2_HUMAN 5.834 cefixime 2675 DB00671 Anti-Bacterial Agents.Cephalosporins J01DD08 Not Available 5.834 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available 5.834 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available 5.834 cefoxitin 2637 DB01331 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DC01 Not Available 5.834 cefazolin 2617 DB01327 Anti-Bacterial Agents.Cephalosporins J01DB04 MRP4_HUMAN ALBU_HUMAN PON1_HUMAN 5.834 penicillin G 2349 DB01053 Anti-Bacterial Agents.Penicillins J01CE01.J01CE02.J01CE10.S01AA14 Not Available 5.834 ceftriaxone 2656 DB01212 Anti-Bacterial Agents.Cephalosporins J01DD04 Not Available 4.904 ceftazidime 2650 DB00438 Anti-Bacterial Agents J01DD02 Not Available 4.904 cefotetan 50614 DB01330 Anti-Bacterial Agents J01DC05 Not Available 4.904 ceftizoxime 2655 DB01332 Anti-Bacterial Agents.Cephalosporins J01DD07 Not Available 4.904 cefepime 2622 DB01413 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DE01 Not Available 4.904 cephalexin 2666 DB00567 Anti-Bacterial Agents.Cephalosporins J01DB01 Not Available 4.713 azithromycin 2269 DB00207 Anti-Bacterial Agents.Other Macrolides J01FA10 Not Available 4.713 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN 4.713 ampicillin 2173 DB00415 Anti-Bacterial Agents.Penicillins J01CA01.J01CA02.J01CA06.J01CA14.J01CA15.S01AA19 Not Available 4.713 cefaclor 2609 DB00833 Anti-Bacterial Agents.Cephalosporins J01DC04 Not Available 4.713 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN 4.713 metronidazole 4173 DB00916 Anti-Infective Agents.Anti-Infectives.Antiprotozoal Agents.Antiprotozoals.Radiation-Sensitizing Agents A01AB17.D06BX01.G01AF01.J01XD01.P01AB01 Not Available 4.713 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN 4.713 sulfisoxazole 5344 DB00263 Anti-Infective Agents.Anti-Infectives.Sulfonamides J01EB05 Not Available 4.713 sulfasalazine 5353980 DB00795 Anti-Infective Agents.Anti-Inflammatory Agents, Non-Steroidal.Antirheumatic Agents.Gastrointestinal Agents.Sulfonamides A07EC01 THIL_HUMAN XCT_HUMAN 4.546 clarithromycin 54688 DB01211 Anti-Bacterial Agents.Other Macrolides.Protein Synthesis Inhibitors J01FA09 Not Available # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.201 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN -0.201 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.201 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.201 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.201 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.201 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.201 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.201 chlordiazepoxide 2712 DB00475 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA02 GBRA1_HUMAN -0.201 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.201 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.201 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.201 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.201 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.201 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.201 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.201 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.201 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.201 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.201 estazolam 3261 DB01215 Anti-anxiety Agents.Anticonvulsants.GABA Modulators N05CD04 BZRP_HUMAN -0.201 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.201 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.201 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.201 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.201 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.201 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.201 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.201 ketotifen 3827 DB00920 Anti-Allergic Agents.Antipruritics.Histamine H1 Antagonists R06AX17.S01GX08 PDE7A_HUMAN HRH1_HUMAN PDE7B_HUMAN -0.201 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.201 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN # Low scoring drugs (side-effects) -0.352 chlorambucil 2708 DB00291 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AA02 Not Available -0.352 5-fluorocytosine 3366 DB01099 Antifungal Agents.Antifungals.Antimetabolites D01AE21.J02AX01 DNMT1_HUMAN -0.352 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.352 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN -0.352 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.352 oxazepam 4616 DB00842 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05BA04 GBRA1_HUMAN ALBU_HUMAN -0.352 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.352 paroxetine 4691 DB00715 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB05 SC6A4_HUMAN SC6A2_HUMAN 5HT2A_HUMAN -0.352 bicarbonate 767 DB01390 Antidiarrheals Not Available Not Available -0.352 promethazine 4927 DB01069 Anti-Allergic Agents.Antipruritics.Histamine H1 Antagonists.Phenothiazine Derivatives D04AA10.R06AD02.R06AD05 CALM_HUMAN DRD2_HUMAN HRH1_HUMAN ACM4_HUMAN ACM1_HUMAN ACM5_HUMAN ADA1A_HUMAN 5HT2A_HUMAN ACM2_HUMAN ACM3_HUMAN -0.352 lithium 28112 DB01356 Not Available D11AX04.N05AN01 IMPA2_HUMAN IMPA1_HUMAN CTNB1_HUMAN GSK3B_HUMAN INPP_HUMAN -0.352 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.352 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.352 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN -0.352 valacyclovir 5647 DB00577 Antiviral Agents.Prodrugs J05AB11 Not Available -0.352 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.352 BCNU 2578 DB00262 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AD01 GSHR_HUMAN -0.352 memantine 4054 DB01043 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agents.Excitatory Amino Acid Antagonists N06DX01 NMD3A_HUMAN NMDE1_HUMAN NMDE2_HUMAN -0.352 pentobarbital 4737 DB00312 Adjuvants, Anesthesia.Barbiturates.GABA Modulators.Hypnotics and Sedatives N05CA01 GBRA1_HUMAN -0.352 secobarbital 5193 DB00418 Adjuvants.Adjuvants, Anesthesia.Barbiturates.GABA Modulators.Hypnotics and Sedatives N05CA06 GBRA1_HUMAN -0.352 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.352 methsuximide 6476 DB05246 Anticonvulsants Not Available Not Available -0.352 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -0.352 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.352 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.352 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.352 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.352 procarbazine 4915 DB01168 Antineoplastic Agents L01XB01 Not Available -0.352 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN #### Component 26 (Correlation 0.707): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 1 Al (freq: 2) # Non null, positive weight on side effects 0.705 toxic.goiter (freq: 1) 0.705 nontoxic.goiter (freq: 1) 0.079 organic.brain.syndrome (freq: 3) # High scoring drugs (substructures) 21.092 lithium 28112 DB01356 Not Available D11AX04.N05AN01 IMPA2_HUMAN IMPA1_HUMAN CTNB1_HUMAN GSK3B_HUMAN INPP_HUMAN 21.034 sucralfate 6398525 DB00364 Anti-Ulcer Agents A02BX02 ALBU_HUMAN FIBA_HUMAN FIBB_HUMAN FIBG_HUMAN 0.01 clodronate 25419 DB00720 Antihypocalcemic Agents.Antineoplastic Agents.Bisphosphonates.Bone Density Conservation Agents.Osteoporosis Prophylactic M05BA02 ADT2_HUMAN ADT1_HUMAN ADT3_HUMAN PTN1_HUMAN 0.01 foscarnet 3414 DB00529 Antiviral Agents.Reverse Transcriptase Inhibitors J05AD01 Not Available 0.01 sodium bicarbonate 8953 DB01390 Antidiarrheals Not Available Not Available 0.01 NaCl 5234 Not Available Not Available Not Available Not Available 0.01 phosphate 1003 DB02831 Not Available Not Available DCXR_HUMAN 0.01 cisplatin 5311048 DB00515 Antineoplastic Agents.Cross-Linking Reagents.Radiation-Sensitizing Agents L01XA01 Not Available 0.01 nitric oxide 145068 DB00435 Bronchodilator Agents.Endothelium-Dependent Relaxing Factors.Free Radical Scavengers R07AX01 ANPRA_HUMAN 0.01 NH4Cl 25517 Not Available Not Available Not Available Not Available 0.01 SEs 24011 DB00971 Antifungals for Topical Use D01AE13.D11AC03 Not Available 0.01 arsenic trioxide 14888 DB01169 Antineoplastic Agents.Homeopathic Agents L01XX27 AT2C1_HUMAN ERGI2_HUMAN Q96S41_HUMAN IKKB_HUMAN IL6_HUMAN JUN_HUMAN MDR1_HUMAN CCND1_HUMAN MK03_HUMAN MK01_HUMAN AKT1_HUMAN 0.01 KCl 4873 DB00761 Not Available A12BA01.B05XA01 S12A2_HUMAN S12A1_HUMAN S12A5_HUMAN S12A6_HUMAN S12A7_HUMAN S12A4_HUMAN 0.01 hydroxyurea 3657 DB01005 Antineoplastic Agents.Antisickling Agents.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors L01XX05 RIR1_HUMAN 0.01 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN 0.01 iodine 807 Not Available Not Available Not Available Not Available 0.01 bicarbonate 767 DB01390 Antidiarrheals Not Available Not Available 0.01 calcium 271 DB01373 Not Available A01AD11.A02AC01.A02AC02.A06AC08.A07XA03.A11GA01.A11HA31.A12AA01.A12AA02.A12AA03.A12AA04.A12AA05.A12AA06.A12AA07.A12AA08.A12AA09.A12AA10.A12AA11.A12AA12.A12AA20.A12AA30.B01AC08.B02BC08.B05XA07.C05BX01.D03AX04.D11AX03.G04BA03.J04AA03.N02BA15.N07BB02.R01AX01.V03AE01.V03AF03.V03AF04.V08AC10 S100B_HUMAN ICAL_HUMAN COMP_HUMAN CALM_HUMAN -0.049 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN -0.049 raloxifene 5035 DB00481 Antihypocalcemic Agents.Bone Density Conservation Agents.Estrogen Antagonists.Osteoporosis Prophylactic.Selective Estrogen Receptor Modulators G03XC01 ESR1_HUMAN ESR2_HUMAN -0.049 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN -0.049 pipotiazine 62867 DB01621 Antipsychotic Agents Not Available Not Available -0.049 thioridazine 5452 DB00679 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AC02 ADA1A_HUMAN DRD2_HUMAN 5HT2A_HUMAN DRD1_HUMAN -0.049 mesoridazine 4078 DB00933 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AC03 DRD2_HUMAN 5HT2A_HUMAN -0.049 bumetanide 2471 DB00887 Diuretics.Diuretics, Sulfamyl.Sodium Potassium Chloride Symporter Inhibitors C03CA02 S12A1_HUMAN CFTR_HUMAN S12A2_HUMAN S12A4_HUMAN S12A5_HUMAN -0.049 albendazole 2082 DB00518 Anthelmintics.Anticestodal Agents.Antiprotozoal Agents.Tubulin Modulators P02CA03 Not Available -0.049 brimonidine 2435 DB00484 Adrenergic alpha-Agonists.Antihypertensive Agents.EENT Drugs S01EA05 ADA2A_HUMAN ADA2B_HUMAN ADA2C_HUMAN -0.049 nilutamide 4493 DB00665 Androgen Antagonists.Antineoplastic Agents L02BB02 ADA1A_HUMAN ANDR_HUMAN -0.049 flutamide 3397 DB00499 Androgen Antagonists.Antineoplastic Agents, Hormonal L02BB01 ANDR_HUMAN # High scoring drugs (side-effects) 43.317 lithium 28112 DB01356 Not Available D11AX04.N05AN01 IMPA2_HUMAN IMPA1_HUMAN CTNB1_HUMAN GSK3B_HUMAN INPP_HUMAN 1.306 gentamicin 3467 DB00798 Anti-Bacterial Agents.Protein Synthesis Inhibitors D06AX07.J01GB03.S01AA11.S02AA14.S03AA06 LRP2_HUMAN 1.306 memantine 4054 DB01043 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agents.Excitatory Amino Acid Antagonists N06DX01 NMD3A_HUMAN NMDE1_HUMAN NMDE2_HUMAN -0.052 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN -0.052 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN -0.052 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN -0.052 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN -0.052 methotrexate 4112 DB00563 Abortifacient Agents.Abortifacient Agents, Nonsteroidal.Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Folic Acid Antagonists.Immunosuppressive Agents.Nucleic Acid Synthesis Inhibitors L01BA01.L04AX03 DYR_HUMAN ALBU_HUMAN -0.052 sumatriptan 5358 DB00669 Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC01 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT2B_HUMAN -0.052 acamprosate 71158 DB00659 Alcohol Deterrents N07BB03 NMD3A_HUMAN MGR5_HUMAN MGR1_HUMAN MGR2_HUMAN MGR3_HUMAN -0.052 eletriptan 77993 DB00216 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC06 5HT1D_HUMAN 5HT7R_HUMAN 5HT1A_HUMAN 5HT1E_HUMAN 5HT2B_HUMAN 5HT1F_HUMAN 5HT1B_HUMAN -0.052 varenicline 170361 DB01273 Nicotinic Agonists N07BA03 ACHA4_HUMAN ACHA7_HUMAN -0.052 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.052 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN -0.052 buserelin 42615 Not Available Not Available Not Available Not Available -0.052 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.052 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.052 anagrelide 2182 DB00261 Antithrombotic Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors L01XX35 PDE3A_HUMAN -0.052 ethacrynic acid 3278 DB00903 Diuretics.Enzyme Inhibitors C03CC01 S12A1_HUMAN ALBU_HUMAN AT1A1_HUMAN GSTP1_HUMAN -0.052 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN -0.052 aripiprazole 60795 DB01238 Antipsychotic Agents.Antipsychotics N05AX12 DRD2_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN -0.052 sertraline 5203 DB01104 Antidepressants.Antidepressive Agents.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB06 SC6A4_HUMAN CP3A3_HUMAN 5HT1A_HUMAN -0.052 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.052 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.052 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.052 paroxetine 4691 DB00715 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB05 SC6A4_HUMAN SC6A2_HUMAN 5HT2A_HUMAN -0.052 quetiapine 5002 DB01224 Antipsychotic Agents.Antipsychotics N05AH04 5HT2A_HUMAN 5HT2C_HUMAN DRD2_HUMAN 5HT2B_HUMAN 5HT1A_HUMAN DRD1_HUMAN ADA1B_HUMAN HRH1_HUMAN -0.052 citalopram 2771 DB00215 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB04.N06AB10 SC6A4_HUMAN -0.052 ziprasidone 60854 DB00246 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AE04 5HT7R_HUMAN ADRB1_HUMAN ADA1A_HUMAN DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN 5HT1A_HUMAN 5HT1D_HUMAN HRH1_HUMAN 5HT2A_HUMAN DRD4_HUMAN # Non null, negative weight on chemical substructures -0.008 >= 2 C (freq: 871) # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.049 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.049 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.049 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.049 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.049 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.049 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.049 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.049 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.049 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.049 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.049 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.049 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.049 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.049 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.049 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.049 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.049 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.049 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.049 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.049 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.049 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.049 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.049 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.049 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.049 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.049 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.049 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.049 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.049 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN # Low scoring drugs (side-effects) -0.052 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.052 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.052 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.052 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.052 N-0437 57537 Not Available Not Available Not Available Not Available -0.052 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.052 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.052 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.052 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.052 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.052 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.052 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.052 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.052 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.052 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.052 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.052 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.052 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.052 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.052 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.052 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.052 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.052 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.052 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.052 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.052 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.052 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.052 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN -0.052 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN #### Component 25 (Correlation 0.689): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 0.707 OC1CC(S)CCC1 (freq: 2) 0.707 Oc1cc(S)ccc1 (freq: 2) # Non null, positive weight on side effects 0.942 intestinal.functional.disorder (freq: 1) 0.321 lung.neoplasm.malignant (freq: 2) 0.045 radiculopathy (freq: 3) 0.045 artery.occlusion (freq: 3) 0.045 Cor.pulmonale (freq: 3) 0.045 lobar.pneumonia (freq: 3) 0.045 bone.neoplasm (freq: 3) # High scoring drugs (substructures) 29.749 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN 29.749 raloxifene 5035 DB00481 Antihypocalcemic Agents.Bone Density Conservation Agents.Estrogen Antagonists.Osteoporosis Prophylactic.Selective Estrogen Receptor Modulators G03XC01 ESR1_HUMAN ESR2_HUMAN -0.067 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN -0.067 pipotiazine 62867 DB01621 Antipsychotic Agents Not Available Not Available -0.067 thioridazine 5452 DB00679 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AC02 ADA1A_HUMAN DRD2_HUMAN 5HT2A_HUMAN DRD1_HUMAN -0.067 mesoridazine 4078 DB00933 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AC03 DRD2_HUMAN 5HT2A_HUMAN -0.067 bumetanide 2471 DB00887 Diuretics.Diuretics, Sulfamyl.Sodium Potassium Chloride Symporter Inhibitors C03CA02 S12A1_HUMAN CFTR_HUMAN S12A2_HUMAN S12A4_HUMAN S12A5_HUMAN -0.067 albendazole 2082 DB00518 Anthelmintics.Anticestodal Agents.Antiprotozoal Agents.Tubulin Modulators P02CA03 Not Available -0.067 brimonidine 2435 DB00484 Adrenergic alpha-Agonists.Antihypertensive Agents.EENT Drugs S01EA05 ADA2A_HUMAN ADA2B_HUMAN ADA2C_HUMAN -0.067 nilutamide 4493 DB00665 Androgen Antagonists.Antineoplastic Agents L02BB02 ADA1A_HUMAN ANDR_HUMAN -0.067 flutamide 3397 DB00499 Androgen Antagonists.Antineoplastic Agents, Hormonal L02BB01 ANDR_HUMAN -0.067 nitrazepam 4506 DB01595 Anti-anxiety Agents.Anticonvulsants.GABA Modulators.Hypnotics and Sedatives N05CD02.N05CD03 GBRA1_HUMAN -0.067 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.067 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.067 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN -0.067 zafirlukast 5717 DB00549 Anti-Asthmatic Agents.Leukotriene Antagonists R03DC01 CLTR1_HUMAN -0.067 mitoxantrone 4212 DB01204 Analgesics.Antineoplastic Agents L01DB07 TOP2A_HUMAN ABCG2_HUMAN -0.067 linezolid 3929 DB00601 Anti-Infective Agents.Antibacterial Agents.Protein Synthesis Inhibitors J01XX08 Not Available -0.067 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN -0.067 delavirdine 5625 DB00705 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG02 Not Available -0.067 apraclonidine 2216 DB00964 Adrenergic alpha-Agonists.Antiglaucomic Agents.EENT Drugs.Ophthalmics S01EA03 ADA2A_HUMAN -0.067 amsacrine 2179 DB00276 Antineoplastic Agents.Intercalating Agents L01XX01 TOP2A_HUMAN KCNH2_HUMAN -0.067 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.067 buserelin 42615 Not Available Not Available Not Available Not Available -0.067 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.067 verteporfin 5362420 DB00460 Antineoplastic Agents.Antineovascularisation Agents.Photosensitizing Agents S01LA01 Not Available -0.067 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.067 vitamin B12 2891 DB00115 Antianemic Agents.Essential Vitamin.Vitamins (Vitamin B Complex) B03BA01.B03BB01 AMNLS_HUMAN TCO1_HUMAN MTRR_HUMAN TCO2_HUMAN MMAA_HUMAN MMAB_HUMAN CUBN_HUMAN MUTA_HUMAN MMAC_HUMAN -0.067 hydroxocobalamin 4479097 DB00200 Anti-anemic Agents.Hematinics.Nutritional Supplement.Vitamin B Complex B03BA03.V03AB33 MMAC_HUMAN TCO2_HUMAN MMAA_HUMAN AMNLS_HUMAN TCO1_HUMAN MUTA_HUMAN MTRR_HUMAN MMAB_HUMAN METH_HUMAN CUBN_HUMAN # High scoring drugs (side-effects) 38.661 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN 8.261 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN 1.498 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 0.719 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN 0.719 methotrexate 4112 DB00563 Abortifacient Agents.Abortifacient Agents, Nonsteroidal.Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Folic Acid Antagonists.Immunosuppressive Agents.Nucleic Acid Synthesis Inhibitors L01BA01.L04AX03 DYR_HUMAN ALBU_HUMAN 0.719 sumatriptan 5358 DB00669 Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC01 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT2B_HUMAN 0.719 acamprosate 71158 DB00659 Alcohol Deterrents N07BB03 NMD3A_HUMAN MGR5_HUMAN MGR1_HUMAN MGR2_HUMAN MGR3_HUMAN 0.719 eletriptan 77993 DB00216 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC06 5HT1D_HUMAN 5HT7R_HUMAN 5HT1A_HUMAN 5HT1E_HUMAN 5HT2B_HUMAN 5HT1F_HUMAN 5HT1B_HUMAN 0.719 varenicline 170361 DB01273 Nicotinic Agonists N07BA03 ACHA4_HUMAN ACHA7_HUMAN -0.06 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.06 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN -0.06 buserelin 42615 Not Available Not Available Not Available Not Available -0.06 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.06 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.06 anagrelide 2182 DB00261 Antithrombotic Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors L01XX35 PDE3A_HUMAN -0.06 ethacrynic acid 3278 DB00903 Diuretics.Enzyme Inhibitors C03CC01 S12A1_HUMAN ALBU_HUMAN AT1A1_HUMAN GSTP1_HUMAN -0.06 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN -0.06 aripiprazole 60795 DB01238 Antipsychotic Agents.Antipsychotics N05AX12 DRD2_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN -0.06 sertraline 5203 DB01104 Antidepressants.Antidepressive Agents.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB06 SC6A4_HUMAN CP3A3_HUMAN 5HT1A_HUMAN -0.06 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.06 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.06 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.06 paroxetine 4691 DB00715 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB05 SC6A4_HUMAN SC6A2_HUMAN 5HT2A_HUMAN -0.06 quetiapine 5002 DB01224 Antipsychotic Agents.Antipsychotics N05AH04 5HT2A_HUMAN 5HT2C_HUMAN DRD2_HUMAN 5HT2B_HUMAN 5HT1A_HUMAN DRD1_HUMAN ADA1B_HUMAN HRH1_HUMAN -0.06 citalopram 2771 DB00215 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB04.N06AB10 SC6A4_HUMAN -0.06 ziprasidone 60854 DB00246 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AE04 5HT7R_HUMAN ADRB1_HUMAN ADA1A_HUMAN DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN 5HT1A_HUMAN 5HT1D_HUMAN HRH1_HUMAN 5HT2A_HUMAN DRD4_HUMAN -0.06 tiagabine 5466 DB00906 Anticonvulsants.GABA Agonists.Neuroprotective Agents.Neurotransmitter Uptake Inhibitors N03AG06 GABT_HUMAN SC6A1_HUMAN -0.06 pergolide 4745 DB01186 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists.Neuroprotective Agents N04BC02 DRD2_HUMAN DRD1_HUMAN -0.06 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.067 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.067 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.067 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.067 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.067 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.067 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.067 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.067 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.067 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.067 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.067 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.067 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.067 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.067 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.067 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.067 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.067 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.067 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.067 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.067 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.067 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.067 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.067 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.067 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.067 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.067 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.067 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.067 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.067 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN # Low scoring drugs (side-effects) -0.06 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.06 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.06 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.06 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.06 N-0437 57537 Not Available Not Available Not Available Not Available -0.06 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.06 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.06 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.06 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.06 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.06 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.06 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.06 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.06 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.06 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.06 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.06 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.06 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.06 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.06 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.06 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.06 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.06 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.06 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.06 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.06 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.06 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.06 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN -0.06 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN #### Component 61 (Correlation 0.686): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 1 Pt (freq: 2) 0.008 NC1C(N)CCCC1 (freq: 25) # Non null, positive weight on side effects 0.894 abnormal.tongue (freq: 1) 0.406 trigeminal.neuralgia (freq: 2) 0.189 vocal.cord.paralysis (freq: 3) # High scoring drugs (substructures) 21.082 oxaliplatin 4609 DB00526 Antineoplastic Agents L01XA03 Not Available 21.034 carboplatin 38904 DB00958 Antineoplastic Agents.Cross-Linking Reagents L01XA02 ALBU_HUMAN -0.001 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.001 candesartan 2541 DB00796 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA06 AGTR1_HUMAN -0.001 telmisartan 65999 DB00966 Angiotensin II Type 1 Receptor Blockers.Angiotensin-converting Enzyme Inhibitors C09CA07 AGTR1_HUMAN -0.001 primaquine 4908 DB01087 Antimalarial Agents.Antimalarials.Antiprotozoal Agents P01BA03 HBA_HUMAN -0.001 isradipine 3784 DB00270 Antihypertensive Agents.Calcium Channel Blockers.Vasodilator Agents C08CA03 CAC2D_HUMAN CAC1C_HUMAN -0.001 varenicline 170361 DB01273 Nicotinic Agonists N07BA03 ACHA4_HUMAN ACHA7_HUMAN -0.001 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.001 tizanidine 5487 DB00697 Adrenergic alpha-Agonists.Analgesics.Anticonvulsants.Muscle Relaxants.Muscle Relaxants, Central.Parasympatholytics.Skeletal Muscle Relaxants M03BX02 ADA2A_HUMAN -0.001 brimonidine 2435 DB00484 Adrenergic alpha-Agonists.Antihypertensive Agents.EENT Drugs S01EA05 ADA2A_HUMAN ADA2B_HUMAN ADA2C_HUMAN -0.001 pantoprazole 4679 DB00213 Anti-Ulcer Agents.Proton-pump Inhibitors A02BC02 AT1A1_HUMAN AT12A_HUMAN ATP4A_HUMAN -0.001 omeprazole 4594 DB00338 Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC01.A02BC05 ATP4A_HUMAN -0.001 vitamin B12 2891 DB00115 Antianemic Agents.Essential Vitamin.Vitamins (Vitamin B Complex) B03BA01.B03BB01 AMNLS_HUMAN TCO1_HUMAN MTRR_HUMAN TCO2_HUMAN MMAA_HUMAN MMAB_HUMAN CUBN_HUMAN MUTA_HUMAN MMAC_HUMAN -0.001 hydroxocobalamin 4479097 DB00200 Anti-anemic Agents.Hematinics.Nutritional Supplement.Vitamin B Complex B03BA03.V03AB33 MMAC_HUMAN TCO2_HUMAN MMAA_HUMAN AMNLS_HUMAN TCO1_HUMAN MUTA_HUMAN MTRR_HUMAN MMAB_HUMAN METH_HUMAN CUBN_HUMAN -0.001 mebendazole 4030 DB00643 Antinematodal Agents.Tubulin Modulators P02CA01 Not Available -0.001 domperidone 3151 DB01184 Antiemetics.Dopamine Antagonists A03FA03 DRD2_HUMAN -0.001 clofazimine 2794 DB00845 Anti-Inflammatory Agents, Non-Steroidal.Antimycobacterials.Coloring Agents.Dyes.Leprostatic Agents J04BA01 Not Available -0.001 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.001 thiabendazole 5430 DB00730 Anthelmintics.Antinematodal Agents Not Available Not Available -0.001 albendazole 2082 DB00518 Anthelmintics.Anticestodal Agents.Antiprotozoal Agents.Tubulin Modulators P02CA03 Not Available -0.001 rabeprazole 5029 DB01129 Anti-Ulcer Agents.Enzyme Inhibitors A02BC04 ATP4B_HUMAN ATP4A_HUMAN -0.001 lansoprazole 3883 DB00448 Anti-Infective Agents.Anti-Infectives.Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC03 ATP4A_HUMAN -0.001 pimozide 16362 DB01100 Anti-Dyskinesia Agents.Antipsychotic Agents.Dopamine Antagonists N05AG02 DRD2_HUMAN CAC1G_HUMAN OPRD_HUMAN CALM_HUMAN KCNH2_HUMAN -0.001 droperidol 3168 DB00450 Adjuvants, Anesthesia.Antiemetics.Antipsychotic Agents.Dopamine Antagonists N01AX01.N05AD08 DRD2_HUMAN -0.001 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.049 thiotepa 5453 DB04572 Not Available Not Available Not Available -0.049 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN -0.049 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN # High scoring drugs (side-effects) 38.392 oxaliplatin 4609 DB00526 Antineoplastic Agents L01XA03 Not Available 8.491 fenoprofen 3342 DB00573 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Propionic acid derivatives M01AE04 PGH1_HUMAN PGH2_HUMAN 3.189 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 3.189 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.06 thiotepa 5453 DB04572 Not Available Not Available Not Available -0.06 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN -0.06 clomiphene citrate 2800 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.06 cyclophosphamide 2907 DB00531 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Antirheumatic Agents.Immunosuppressive Agents.Mutagens.Myeloablative Agonists L01AA01.L01DB07 Not Available -0.06 2-chlorodeoxyadenosine 1546 DB00242 Antineoplastic Agents.Immunosuppressive Agents L01BB04 PNPH_HUMAN ADA_HUMAN -0.06 idarubicin 3685 DB01177 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB06 TOP2A_HUMAN -0.06 retinoic acid 5538 DB00755 Antineoplastic Agents.Cell Stimulants and Proliferants.Keratolytic Agents D10AD01.D10AD04.D10AD51.D10BA01.L01XX14.L01XX22 RARG1_HUMAN RXRB_HUMAN AL1A1_HUMAN RARG2_HUMAN RAI3_HUMAN RXRG_HUMAN DAX1_HUMAN AL1A2_HUMAN TIG1_HUMAN -0.06 ketoprofen 3825 DB01009 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors M01AE03.M01AE17.M02AA10 PGH1_HUMAN PGH2_HUMAN O95742_HUMAN ALBU_HUMAN IL8_HUMAN -0.06 tacrolimus 5372 DB00864 Immunosuppressive Agents D11AX14.L04AA05 FKB1A_HUMAN -0.06 cyclosporine 2909 DB00091 Antifungal Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Immunomodulatory Agents.Immunosuppressive Agents L04AA01 CAMLG_HUMAN PPIA_HUMAN MDR1_HUMAN CANB2_HUMAN -0.06 ertapenem 150610 DB00303 Anti-Bacterial Agents.Antibacterial Agents J01DH03 Not Available -0.06 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.06 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.06 bupivacaine 2474 DB00297 Anesthetics, Local N01BB01.N01BB10 SC10A_HUMAN PE2R1_HUMAN -0.06 ropivacaine 71273 DB00296 Anesthetics.Anesthetics, Local.Local Anesthetics N01BB09 SC10A_HUMAN -0.06 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN -0.06 lidocaine 3676 DB00281 Anesthetics.Anesthetics, Local.Anti-Arrhythmia Agents.Antiarrhythmic Agents A01AD11.C01BB01.C05AD01.D04AB01.N01BB02.R02AD02.S01HA07.S02DA01 SCN5A_HUMAN SC10A_HUMAN EGFR_HUMAN SCN9A_HUMAN -0.06 DCF 4739 DB00552 Antibiotics.Antineoplastic Agents.Enzyme Inhibitors.Immunosuppressive Agents L01XX08 ADA_HUMAN -0.06 mepivacaine 4062 DB00961 Anesthetics, Local N01BB03 SC10A_HUMAN -0.06 procaine 4914 DB00721 Anesthetics.Anesthetics, Local.Local Anesthetics C01BA02.C05AD05.D04AB03.J01CE09.N01BA02.N01BA04.S01HA02.S01HA05 SC10A_HUMAN NMD3A_HUMAN ACH10_HUMAN 5HT3R_HUMAN SC6A3_HUMAN -0.06 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.06 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN -0.06 fludarabine 3367 DB01073 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BB05 DPOLA_HUMAN RIR1_HUMAN BCL2_HUMAN STAT1_HUMAN ADA_HUMAN -0.06 sulfasalazine 5353980 DB00795 Anti-Infective Agents.Anti-Inflammatory Agents, Non-Steroidal.Antirheumatic Agents.Gastrointestinal Agents.Sulfonamides A07EC01 THIL_HUMAN XCT_HUMAN -0.06 imatinib 5291 DB00619 Antineoplastic Agents.Protein Kinase Inhibitors L01XE01 ABCG2_HUMAN PGFRB_HUMAN ABL1_HUMAN KIT_HUMAN O43519_HUMAN NTRK1_HUMAN CSF1R_HUMAN MDR1_HUMAN PGFRA_HUMAN DDR1_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.049 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.049 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.049 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.049 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.049 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.049 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.049 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.049 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.049 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.049 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.049 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.049 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.049 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.049 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.049 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.049 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.049 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.049 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.049 lactate 612 DB04398 Not Available Not Available Not Available -0.049 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.049 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.049 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.049 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.049 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.049 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.049 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.049 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.049 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.049 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN # Low scoring drugs (side-effects) -0.06 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.06 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.06 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.06 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.06 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.06 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.06 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.06 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.06 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.06 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.06 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.06 lactate 612 DB04398 Not Available Not Available Not Available -0.06 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.06 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.06 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.06 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.06 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.06 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.06 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.06 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.06 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.06 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.06 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.06 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.06 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.06 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.06 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.06 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.06 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN #### Component 21 (Correlation 0.683): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 1 saturated or aromatic heteroatom-containing ring size 4 (freq: 37) 0.008 >= 1 any ring size 4 (freq: 42) # Non null, positive weight on side effects 0.924 pseudomembranous.colitis (freq: 48) 0.331 nephropathy (freq: 58) 0.184 serum.sickness (freq: 47) 0.049 Diaper.rash (freq: 7) # High scoring drugs (substructures) 4.829 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available 4.829 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available 4.829 cefoperazone 2629 DB01329 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD12 ALBU_HUMAN 4.829 cefotetan 50614 DB01330 Anti-Bacterial Agents J01DC05 Not Available 4.829 cefazolin 2617 DB01327 Anti-Bacterial Agents.Cephalosporins J01DB04 MRP4_HUMAN ALBU_HUMAN PON1_HUMAN 4.829 ceftazidime 2650 DB00438 Anti-Bacterial Agents J01DD02 Not Available 4.829 cefoxitin 2637 DB01331 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DC01 Not Available 4.829 cefditoren 9571074 DB01066 Anti-Bacterial Agents J01DD16 Not Available 4.829 cefdinir 6398970 DB00535 Anti-Bacterial Agents.Anti-Infectives J01DD15 PERM_HUMAN 4.829 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available 4.829 cefixime 2675 DB00671 Anti-Bacterial Agents.Cephalosporins J01DD08 Not Available 4.829 ceftriaxone 2656 DB01212 Anti-Bacterial Agents.Cephalosporins J01DD04 Not Available 4.829 ceftizoxime 2655 DB01332 Anti-Bacterial Agents.Cephalosporins J01DD07 Not Available 4.829 cephem 2654 DB01415 Anti-Bacterial Agents.Cephalosporins J01DD14 S15A1_HUMAN 4.829 cefotaxime 2631 DB00493 Anti-Bacterial Agents J01DD01 Not Available 4.829 cefepime 2622 DB01413 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DE01 Not Available 4.829 aztreonam 2274 DB00355 Anti-Bacterial Agents J01DF01 Not Available 4.829 carbenicillin indanyl sodium 2575 DB00415 Anti-Bacterial Agents.Penicillins J01CA01.J01CA02.J01CA06.J01CA14.J01CA15.S01AA19 Not Available 4.829 LCBF 3956 DB00447 Anti-Bacterial Agents.Anti-Infective Agents.Antibiotics J01DC08 Not Available 4.829 cephalexin 2666 DB00567 Anti-Bacterial Agents.Cephalosporins J01DB01 Not Available 4.829 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available 4.829 cefprozil 2646 DB01150 Anti-Bacterial Agents.Cephalosporins J01DC10 Not Available 4.829 cefadroxil 2610 DB01140 Anti-Bacterial Agents.Cephalosporins J01DB05 S15A1_HUMAN S15A2_HUMAN 4.829 cefaclor 2609 DB00833 Anti-Bacterial Agents.Cephalosporins J01DC04 Not Available 4.829 cephradine 2673 DB01333 Anti-Bacterial Agents J01DB09 Not Available 4.829 ertapenem 150610 DB00303 Anti-Bacterial Agents.Antibacterial Agents J01DH03 Not Available 4.829 piperacillin 4834 DB00319 Anti-Bacterial Agents.Penicillins J01CA12 Not Available 4.829 penicillin V 4730 DB00417 Anti-Bacterial Agents.Penicillins J01CE02.J01CE10 Not Available 4.829 carbenicillin 2559 DB00578 Anti-Bacterial Agents J01CA03 Not Available # High scoring drugs (side-effects) 6.448 cefdinir 6398970 DB00535 Anti-Bacterial Agents.Anti-Infectives J01DD15 PERM_HUMAN 6.448 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available 6.448 cefprozil 2646 DB01150 Anti-Bacterial Agents.Cephalosporins J01DC10 Not Available 6.448 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available 6.448 cephem 2654 DB01415 Anti-Bacterial Agents.Cephalosporins J01DD14 S15A1_HUMAN 5.889 cefoxitin 2637 DB01331 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DC01 Not Available 5.889 cefditoren 9571074 DB01066 Anti-Bacterial Agents J01DD16 Not Available 5.889 cefixime 2675 DB00671 Anti-Bacterial Agents.Cephalosporins J01DD08 Not Available 5.889 cefazolin 2617 DB01327 Anti-Bacterial Agents.Cephalosporins J01DB04 MRP4_HUMAN ALBU_HUMAN PON1_HUMAN 5.889 ceftriaxone 2656 DB01212 Anti-Bacterial Agents.Cephalosporins J01DD04 Not Available 5.889 cefadroxil 2610 DB01140 Anti-Bacterial Agents.Cephalosporins J01DB05 S15A1_HUMAN S15A2_HUMAN 5.889 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available 5.889 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available 5.889 penicillin G 2349 DB01053 Anti-Bacterial Agents.Penicillins J01CE01.J01CE02.J01CE10.S01AA14 Not Available 5.067 ceftazidime 2650 DB00438 Anti-Bacterial Agents J01DD02 Not Available 5.067 cefotetan 50614 DB01330 Anti-Bacterial Agents J01DC05 Not Available 5.067 ceftizoxime 2655 DB01332 Anti-Bacterial Agents.Cephalosporins J01DD07 Not Available 5.067 cefepime 2622 DB01413 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DE01 Not Available 5.067 cephalexin 2666 DB00567 Anti-Bacterial Agents.Cephalosporins J01DB01 Not Available 4.551 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN 4.551 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN 4.551 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN 4.551 sulfasalazine 5353980 DB00795 Anti-Infective Agents.Anti-Inflammatory Agents, Non-Steroidal.Antirheumatic Agents.Gastrointestinal Agents.Sulfonamides A07EC01 THIL_HUMAN XCT_HUMAN 4.551 sulfisoxazole 5344 DB00263 Anti-Infective Agents.Anti-Infectives.Sulfonamides J01EB05 Not Available 4.551 cefaclor 2609 DB00833 Anti-Bacterial Agents.Cephalosporins J01DC04 Not Available 4.551 ampicillin 2173 DB00415 Anti-Bacterial Agents.Penicillins J01CA01.J01CA02.J01CA06.J01CA14.J01CA15.S01AA19 Not Available 4.551 metronidazole 4173 DB00916 Anti-Infective Agents.Anti-Infectives.Antiprotozoal Agents.Antiprotozoals.Radiation-Sensitizing Agents A01AB17.D06BX01.G01AF01.J01XD01.P01AB01 Not Available 4.551 azithromycin 2269 DB00207 Anti-Bacterial Agents.Other Macrolides J01FA10 Not Available 4.288 clarithromycin 54688 DB01211 Anti-Bacterial Agents.Other Macrolides.Protein Synthesis Inhibitors J01FA09 Not Available # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.21 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.21 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.21 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.21 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.21 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.21 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.21 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.21 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.21 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.21 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.21 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.21 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.21 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.21 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.21 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.21 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.21 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.21 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.21 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.21 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.21 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.21 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.21 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.21 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.21 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.21 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.21 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.21 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.21 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN # Low scoring drugs (side-effects) -0.356 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.356 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.356 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.356 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.356 N-0437 57537 Not Available Not Available Not Available Not Available -0.356 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.356 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.356 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.356 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.356 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.356 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.356 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.356 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.356 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.356 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.356 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.356 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.356 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.356 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.356 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.356 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.356 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.356 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.356 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.356 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.356 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.356 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.356 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN -0.356 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN #### Component 23 (Correlation 0.674): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 4 saturated or aromatic heteroatom-containing ring size 5 (freq: 6) 0.008 >= 4 any ring size 5 (freq: 7) # Non null, positive weight on side effects 0.951 pituitary.adenomas (freq: 4) 0.179 penile.swelling (freq: 1) 0.179 spondylosis (freq: 1) 0.179 lung.abscess (freq: 1) # High scoring drugs (substructures) 12.207 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN 12.207 buserelin 42615 Not Available Not Available Not Available Not Available 12.207 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 12.207 verteporfin 5362420 DB00460 Antineoplastic Agents.Antineovascularisation Agents.Photosensitizing Agents S01LA01 Not Available 12.207 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN 12.207 vitamin B12 2891 DB00115 Antianemic Agents.Essential Vitamin.Vitamins (Vitamin B Complex) B03BA01.B03BB01 AMNLS_HUMAN TCO1_HUMAN MTRR_HUMAN TCO2_HUMAN MMAA_HUMAN MMAB_HUMAN CUBN_HUMAN MUTA_HUMAN MMAC_HUMAN 0.007 hydroxocobalamin 4479097 DB00200 Anti-anemic Agents.Hematinics.Nutritional Supplement.Vitamin B Complex B03BA03.V03AB33 MMAC_HUMAN TCO2_HUMAN MMAA_HUMAN AMNLS_HUMAN TCO1_HUMAN MUTA_HUMAN MTRR_HUMAN MMAB_HUMAN METH_HUMAN CUBN_HUMAN -0.083 felodipine 3333 DB01023 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Antihypertensive Agents.Calcium Channel Blockers.Dihydropyridines.Vasodilator Agents C08CA02 CAC2D_HUMAN CALM_HUMAN -0.083 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN -0.083 ethacrynic acid 3278 DB00903 Diuretics.Enzyme Inhibitors C03CC01 S12A1_HUMAN ALBU_HUMAN AT1A1_HUMAN GSTP1_HUMAN -0.083 aripiprazole 60795 DB01238 Antipsychotic Agents.Antipsychotics N05AX12 DRD2_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN -0.083 sertraline 5203 DB01104 Antidepressants.Antidepressive Agents.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB06 SC6A4_HUMAN CP3A3_HUMAN 5HT1A_HUMAN -0.083 hexachlorophene 3598 DB00756 Anti-Infective Agents, Local.Anti-Infectives D08AE01 Not Available -0.083 anagrelide 2182 DB00261 Antithrombotic Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors L01XX35 PDE3A_HUMAN -0.083 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available -0.083 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available -0.083 cefoperazone 2629 DB01329 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD12 ALBU_HUMAN -0.083 cefotetan 50614 DB01330 Anti-Bacterial Agents J01DC05 Not Available -0.083 cefazolin 2617 DB01327 Anti-Bacterial Agents.Cephalosporins J01DB04 MRP4_HUMAN ALBU_HUMAN PON1_HUMAN -0.083 ceftazidime 2650 DB00438 Anti-Bacterial Agents J01DD02 Not Available -0.083 cefoxitin 2637 DB01331 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DC01 Not Available -0.083 cefditoren 9571074 DB01066 Anti-Bacterial Agents J01DD16 Not Available -0.083 cefdinir 6398970 DB00535 Anti-Bacterial Agents.Anti-Infectives J01DD15 PERM_HUMAN -0.083 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available -0.083 cefixime 2675 DB00671 Anti-Bacterial Agents.Cephalosporins J01DD08 Not Available -0.083 ceftriaxone 2656 DB01212 Anti-Bacterial Agents.Cephalosporins J01DD04 Not Available -0.083 ceftizoxime 2655 DB01332 Anti-Bacterial Agents.Cephalosporins J01DD07 Not Available -0.083 cephem 2654 DB01415 Anti-Bacterial Agents.Cephalosporins J01DD14 S15A1_HUMAN -0.083 cefotaxime 2631 DB00493 Anti-Bacterial Agents J01DD01 Not Available # High scoring drugs (side-effects) 24.795 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 14.104 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN 14.104 buserelin 42615 Not Available Not Available Not Available Not Available 14.104 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN 5.263 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.082 anagrelide 2182 DB00261 Antithrombotic Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors L01XX35 PDE3A_HUMAN -0.082 ethacrynic acid 3278 DB00903 Diuretics.Enzyme Inhibitors C03CC01 S12A1_HUMAN ALBU_HUMAN AT1A1_HUMAN GSTP1_HUMAN -0.082 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN -0.082 aripiprazole 60795 DB01238 Antipsychotic Agents.Antipsychotics N05AX12 DRD2_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN -0.082 sertraline 5203 DB01104 Antidepressants.Antidepressive Agents.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB06 SC6A4_HUMAN CP3A3_HUMAN 5HT1A_HUMAN -0.082 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.082 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.082 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.082 paroxetine 4691 DB00715 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB05 SC6A4_HUMAN SC6A2_HUMAN 5HT2A_HUMAN -0.082 quetiapine 5002 DB01224 Antipsychotic Agents.Antipsychotics N05AH04 5HT2A_HUMAN 5HT2C_HUMAN DRD2_HUMAN 5HT2B_HUMAN 5HT1A_HUMAN DRD1_HUMAN ADA1B_HUMAN HRH1_HUMAN -0.082 citalopram 2771 DB00215 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB04.N06AB10 SC6A4_HUMAN -0.082 ziprasidone 60854 DB00246 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AE04 5HT7R_HUMAN ADRB1_HUMAN ADA1A_HUMAN DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN 5HT1A_HUMAN 5HT1D_HUMAN HRH1_HUMAN 5HT2A_HUMAN DRD4_HUMAN -0.082 tiagabine 5466 DB00906 Anticonvulsants.GABA Agonists.Neuroprotective Agents.Neurotransmitter Uptake Inhibitors N03AG06 GABT_HUMAN SC6A1_HUMAN -0.082 pergolide 4745 DB01186 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists.Neuroprotective Agents N04BC02 DRD2_HUMAN DRD1_HUMAN -0.082 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.082 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN -0.082 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN -0.082 D-penicillamine 4727 DB00859 Antidotes.Antirheumatic Agents.Chelating Agents M01CC01 CASP1_HUMAN KV3G_HUMAN -0.082 thalidomide 5426 DB01041 Angiogenesis Inhibitors.Immunosuppressive Agents.Leprostatic Agents.Teratogens L04AX02 TNFA_HUMAN NFKB1_HUMAN PGH2_HUMAN -0.082 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN -0.082 cefdinir 6398970 DB00535 Anti-Bacterial Agents.Anti-Infectives J01DD15 PERM_HUMAN -0.082 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available -0.082 cefprozil 2646 DB01150 Anti-Bacterial Agents.Cephalosporins J01DC10 Not Available -0.082 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.083 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.083 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.083 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.083 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.083 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.083 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.083 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.083 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.083 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.083 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.083 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.083 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.083 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.083 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.083 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.083 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.083 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.083 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.083 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.083 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.083 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.083 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.083 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.083 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.083 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.083 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.083 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.083 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.083 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN # Low scoring drugs (side-effects) -0.082 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.082 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.082 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.082 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.082 N-0437 57537 Not Available Not Available Not Available Not Available -0.082 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.082 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.082 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.082 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.082 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.082 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.082 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.082 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.082 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.082 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.082 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.082 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.082 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.082 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.082 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.082 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.082 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.082 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.082 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.082 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.082 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.082 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.082 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN -0.082 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN #### Component 14 (Correlation 0.636): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 2 P (freq: 9) 0.008 C-P (freq: 15) # Non null, positive weight on side effects 0.914 episcleritis (freq: 3) 0.288 osteonecrosis (freq: 13) 0.288 scleritis (freq: 13) # High scoring drugs (substructures) 9.938 tiludronate 60937 DB01133 Antihypocalcemic Agents.Bone Density Conservation Agents.Osteoporosis Prophylactic M05BA05 PTN1_HUMAN 9.938 risedronate 5245 DB00884 Antihypocalcemic Agents.Antiresorptives.Bisphosphonates.Bone Density Conservation Agents.Calcium Channel Blockers M05BA07 FPPS_HUMAN 9.938 zoledronic acid 68740 DB00399 Antihypocalcemic Agents.Antiresorptives.Bisphosphonates.Bone Density Conservation Agents M05BA08 FPPS_HUMAN 9.938 ibandronate 60852 DB00710 Antihypocalcemic Agents.Antiresorptives.Bisphosphonates.Bone Density Conservation Agents M05BA06 FPPS_HUMAN 9.938 clodronate 25419 DB00720 Antihypocalcemic Agents.Antineoplastic Agents.Bisphosphonates.Bone Density Conservation Agents.Osteoporosis Prophylactic M05BA02 ADT2_HUMAN ADT1_HUMAN ADT3_HUMAN PTN1_HUMAN 9.938 pamidronate 4674 DB00282 Anti-inflammatory Agents.Antineoplastic Agents.Bisphosphonates.Bone Density Conservation Agents M05BA03 FPPS_HUMAN 9.938 EHDP 3305 DB01077 Antihypocalcemic Agents.Antineoplastic Agents.Bisphosphonates.Bone Density Conservation Agents.Osteoporosis Prophylactic M05BA01.M05BB01 Not Available 9.938 alendronate 2088 DB00630 Antihypocalcemic Agents.Antiresorptives.Bisphosphonates.Bone Density Conservation Agents M05BA04 FPPS_HUMAN PTN4_HUMAN 9.876 Mn-DPDP 3086672 Not Available Not Available Not Available Not Available -0.04 fosinopril 3419 DB00492 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA09 ACET_HUMAN ACE_HUMAN -0.04 auranofin 6918453 DB00995 Antirheumatic Agents, Gold M01CB03 IKKB_HUMAN ALBU_HUMAN PRDX5_HUMAN -0.04 TDF 5481350 DB00300 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF07 Not Available -0.04 adefovir dipivoxil 60871 DB00718 Antiviral Agents.Reverse Transcriptase Inhibitors J05AF08 Not Available -0.04 cidofovir 60613 DB00369 Anti-HIV Agents.Antineoplastic Agents.Antiviral Agents.Radiation-Sensitizing Agents J05AB12 Not Available -0.04 fosfomycin 3417 DB00828 Anti-Bacterial Agents J01XX01 Not Available -0.04 foscarnet 3414 DB00529 Antiviral Agents.Reverse Transcriptase Inhibitors J05AD01 Not Available -0.102 pantoprazole 4679 DB00213 Anti-Ulcer Agents.Proton-pump Inhibitors A02BC02 AT1A1_HUMAN AT12A_HUMAN ATP4A_HUMAN -0.102 rabeprazole 5029 DB01129 Anti-Ulcer Agents.Enzyme Inhibitors A02BC04 ATP4B_HUMAN ATP4A_HUMAN -0.102 omeprazole 4594 DB00338 Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC01.A02BC05 ATP4A_HUMAN -0.102 lansoprazole 3883 DB00448 Anti-Infective Agents.Anti-Infectives.Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC03 ATP4A_HUMAN -0.102 acetazolamide 1986 DB00819 Anticonvulsants.Carbonic Anhydrase Inhibitors.Diuretics S01EC01 CAH1_HUMAN AQP1_HUMAN CAH12_HUMAN CAH2_HUMAN CAH14_MOUSE -0.102 tipranavir 65027 DB00932 Anti-HIV Agents.HIV Protease Inhibitors J05AE09 Not Available -0.102 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available -0.102 Gd-EOB-DTPA 450096 Not Available Not Available Not Available Not Available -0.102 gold sodium thiomalate 11954225 Not Available Not Available Not Available Not Available -0.102 gadoversetamide 444013 DB00538 Contrast Agents.Contrast Media V08CA06 Not Available -0.102 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.102 gadoteridol 60714 DB00597 Contrast Agents.Contrast Media V08CA04 Not Available -0.102 sodium acetate 22507 Not Available Not Available Not Available Not Available # High scoring drugs (side-effects) 20.398 alendronate 2088 DB00630 Antihypocalcemic Agents.Antiresorptives.Bisphosphonates.Bone Density Conservation Agents M05BA04 FPPS_HUMAN PTN4_HUMAN 20.398 pamidronate 4674 DB00282 Anti-inflammatory Agents.Antineoplastic Agents.Bisphosphonates.Bone Density Conservation Agents M05BA03 FPPS_HUMAN 20.398 zoledronic acid 68740 DB00399 Antihypocalcemic Agents.Antiresorptives.Bisphosphonates.Bone Density Conservation Agents M05BA08 FPPS_HUMAN 2.269 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 2.269 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 2.269 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN 2.269 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available 2.269 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN 2.269 naproxen 1302 DB00788 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Gout Suppressants G02CC02.M01AE02.M02AA12 PGH1_HUMAN PGH2_HUMAN 2.269 flurbiprofen 3394 DB00712 Analgesics.Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Carbonic Anhydrase Inhibitors.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AE09.M02AA19.S01BC04 PGH2_HUMAN PGH1_HUMAN ALBU_HUMAN 2.269 methotrexate 4112 DB00563 Abortifacient Agents.Abortifacient Agents, Nonsteroidal.Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Folic Acid Antagonists.Immunosuppressive Agents.Nucleic Acid Synthesis Inhibitors L01BA01.L04AX03 DYR_HUMAN ALBU_HUMAN 2.269 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 2.269 fluoxetine 3386 DB00472 Antidepressants, Second-Generation.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB03 SC6A4_HUMAN 2.269 imatinib 5291 DB00619 Antineoplastic Agents.Protein Kinase Inhibitors L01XE01 ABCG2_HUMAN PGFRB_HUMAN ABL1_HUMAN KIT_HUMAN O43519_HUMAN NTRK1_HUMAN CSF1R_HUMAN MDR1_HUMAN PGFRA_HUMAN DDR1_HUMAN 2.269 EHDP 3305 DB01077 Antihypocalcemic Agents.Antineoplastic Agents.Bisphosphonates.Bone Density Conservation Agents.Osteoporosis Prophylactic M05BA01.M05BB01 Not Available 2.269 procarbazine 4915 DB01168 Antineoplastic Agents L01XB01 Not Available 2.269 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN 2.269 dexamethasone 3003 DB01234 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Antineoplastic Agents, Hormonal.Glucocorticoids A01AC02.C05AA09.D07AB19.D07XB05.D10AA03.H02AB02.R01AD03.S01BA01.S01CB01.S02BA06.S03BA01 GCR_HUMAN ANXA1_HUMAN NOS2A_HUMAN SDF1_HUMAN DAX1_HUMAN NFKB1_HUMAN 2.269 octreotide 54374 DB00104 Anabolic Agents.Antineoplastic Agents, Hormonal.Gastrointestinal Agents.Hormone Replacement Agents H01CB02 SSR1_HUMAN SSR5_HUMAN NK2R_HUMAN 2.269 risedronate 5245 DB00884 Antihypocalcemic Agents.Antiresorptives.Bisphosphonates.Bone Density Conservation Agents.Calcium Channel Blockers M05BA07 FPPS_HUMAN 2.269 ibandronate 60852 DB00710 Antihypocalcemic Agents.Antiresorptives.Bisphosphonates.Bone Density Conservation Agents M05BA06 FPPS_HUMAN 2.269 clodronate 25419 DB00720 Antihypocalcemic Agents.Antineoplastic Agents.Bisphosphonates.Bone Density Conservation Agents.Osteoporosis Prophylactic M05BA02 ADT2_HUMAN ADT1_HUMAN ADT3_HUMAN PTN1_HUMAN 2.269 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.123 lansoprazole 3883 DB00448 Anti-Infective Agents.Anti-Infectives.Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC03 ATP4A_HUMAN -0.123 omeprazole 4594 DB00338 Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC01.A02BC05 ATP4A_HUMAN -0.123 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN -0.123 rabeprazole 5029 DB01129 Anti-Ulcer Agents.Enzyme Inhibitors A02BC04 ATP4B_HUMAN ATP4A_HUMAN -0.123 duloxetine 60835 DB00476 Adrenergic Uptake Inhibitors.Antidepressive Agents.Dopamine Uptake Inhibitors.Serotonin Uptake Inhibitors N06AX21 SC6A4_HUMAN SC6A3_HUMAN SC6A2_HUMAN -0.123 fentanyl 3345 DB00813 Adjuvants.Adjuvants, Anesthesia.Analgesics.Analgesics, Opioid.Anesthetics.Anesthetics, Intravenous.Narcotics.Opiate Agonists N01AH01.N02AB03 OPRM_HUMAN OPRD_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.102 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.102 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.102 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.102 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.102 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.102 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.102 chlordiazepoxide 2712 DB00475 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA02 GBRA1_HUMAN -0.102 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.102 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.102 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.102 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.102 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.102 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.102 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.102 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.102 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.102 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.102 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.102 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.102 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.102 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.102 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.102 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.102 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.102 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.102 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.102 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.102 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.102 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN # Low scoring drugs (side-effects) -0.123 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.123 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.123 bicarbonate 767 DB01390 Antidiarrheals Not Available Not Available -0.123 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.123 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.123 N-0437 57537 Not Available Not Available Not Available Not Available -0.123 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.123 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.123 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.123 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.123 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.123 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.123 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.123 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.123 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.123 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.123 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.123 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.123 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.123 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.123 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.123 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.123 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.123 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.123 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN -0.123 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.123 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.123 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.123 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN #### Component 63 (Correlation 0.624): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 4 any ring size 5 (freq: 7) 0.008 >= 3 saturated or aromatic nitrogen-containing ring size 5 (freq: 14) # Non null, positive weight on side effects 0.951 pituitary.adenomas (freq: 4) 0.179 penile.swelling (freq: 1) 0.179 spondylosis (freq: 1) 0.179 lung.abscess (freq: 1) # High scoring drugs (substructures) 11.275 vitamin B12 2891 DB00115 Antianemic Agents.Essential Vitamin.Vitamins (Vitamin B Complex) B03BA01.B03BB01 AMNLS_HUMAN TCO1_HUMAN MTRR_HUMAN TCO2_HUMAN MMAA_HUMAN MMAB_HUMAN CUBN_HUMAN MUTA_HUMAN MMAC_HUMAN 11.275 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN 11.275 buserelin 42615 Not Available Not Available Not Available Not Available 11.275 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 11.275 verteporfin 5362420 DB00460 Antineoplastic Agents.Antineovascularisation Agents.Photosensitizing Agents S01LA01 Not Available 11.275 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN 11.211 hydroxocobalamin 4479097 DB00200 Anti-anemic Agents.Hematinics.Nutritional Supplement.Vitamin B Complex B03BA03.V03AB33 MMAC_HUMAN TCO2_HUMAN MMAA_HUMAN AMNLS_HUMAN TCO1_HUMAN MUTA_HUMAN MTRR_HUMAN MMAB_HUMAN METH_HUMAN CUBN_HUMAN -0.026 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN -0.026 vinblastine 13342 DB00570 Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA01 TBB2_HUMAN JUN_HUMAN MDR1_HUMAN -0.026 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.026 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN -0.026 ergotamine 3251 DB00696 Adrenergic alpha-Agonists.Analgesics, Non-Narcotic.Sympatholytics.Vasoconstrictor Agents N02CA01.N02CA02 ADA1A_HUMAN 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN ADA2A_HUMAN DRD2_HUMAN ADA2B_HUMAN SC6A2_HUMAN -0.026 dihydroergotamine 3066 DB00320 Analgesics.Analgesics, Non-Narcotic.Anti-migraine Agents.Dopamine Agonists.Sympatholytics.Vasoconstrictor Agents N02CA01 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.026 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available -0.026 bleomycin 72467 DB00290 Antibiotics, Antineoplastic.Antimetabolites L01DC01 DNL3_HUMAN DNL1_HUMAN -0.09 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available -0.09 cyproterone 3015 DB04839 Androgen Antagonists Not Available ANDR_HUMAN -0.09 abacavir 1971 DB01048 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF06 Not Available -0.09 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN -0.09 moxifloxacin 4259 DB00218 Anti-Bacterial Agents.Anti-Infective Agents.Quinolones J01MA14.S01AX22 TOP2A_HUMAN -0.09 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.09 naltrexone 4428 DB00704 Alcohol Antagonists.Anti-craving Agents.Depressants.Narcotic Antagonists.Opiate Antagonists N07BB04 OPRM_HUMAN TNFA_HUMAN OPRK_HUMAN OPRD_HUMAN -0.09 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN -0.09 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.09 calcipotriol 2522 DB02300 Antipsoriatic Agents.Dermatologic Agents.Vitamin D3 Receptor inhibitor Not Available VDR_HUMAN -0.09 gemifloxacin 72938 DB01155 Anti-Bacterial Agents J01MA15 Not Available -0.09 trovafloxacin 62959 DB00685 Anti-Infective Agents.Anti-Infectives.Fluoroquinolones J01MA13 TOP2A_HUMAN -0.09 permethrin 40159 DB04930 Enzyme Inhibitors.Insecticides Not Available Not Available -0.09 tPA 5530 DB00752 Anti-anxiety Agents.Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF04 5HT2A_HUMAN AOFB_HUMAN AOFA_HUMAN DRD2_HUMAN # High scoring drugs (side-effects) 24.795 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 14.104 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN 14.104 buserelin 42615 Not Available Not Available Not Available Not Available 14.104 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN 5.263 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.082 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.082 anastrozole 2187 DB01217 Antineoplastic Agents.Antineoplastic Agents, Hormonal.Aromatase Inhibitors L02BG03 CP19A_HUMAN -0.082 eplerenone 150310 DB00700 Aldosterone Antagonists.Antihypertensive Agents C03DA04 MCR_HUMAN -0.082 naltrexone 4428 DB00704 Alcohol Antagonists.Anti-craving Agents.Depressants.Narcotic Antagonists.Opiate Antagonists N07BB04 OPRM_HUMAN TNFA_HUMAN OPRK_HUMAN OPRD_HUMAN -0.082 gemifloxacin 72938 DB01155 Anti-Bacterial Agents J01MA15 Not Available -0.082 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available -0.082 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN -0.082 tPA 5530 DB00752 Anti-anxiety Agents.Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF04 5HT2A_HUMAN AOFB_HUMAN AOFA_HUMAN DRD2_HUMAN -0.082 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN -0.082 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN -0.082 lincomycin 3928 DB01627 Anti-Bacterial Agents.Protein Synthesis Inhibitors Not Available Not Available -0.082 irinotecan 3750 DB00762 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Enzyme Inhibitors.Parasympathomimetics.Prodrugs.Radiation-Sensitizing Agents L01XX19 TOP1M_HUMAN TOP1_HUMAN -0.082 fosfomycin 3417 DB00828 Anti-Bacterial Agents J01XX01 Not Available -0.082 loperamide 3954 DB00836 Antidiarrheals A07DA03.A07DA05 CAC1A_HUMAN OPRM_HUMAN NMDE2_HUMAN NMDE3_HUMAN NMDE4_HUMAN NMDE1_HUMAN CALM_HUMAN COLI_HUMAN OPRD_HUMAN -0.082 oxaliplatin 4609 DB00526 Antineoplastic Agents L01XA03 Not Available -0.082 fenoprofen 3342 DB00573 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Propionic acid derivatives M01AE04 PGH1_HUMAN PGH2_HUMAN -0.082 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.082 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.082 thiotepa 5453 DB04572 Not Available Not Available Not Available -0.082 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN -0.082 clomiphene citrate 2800 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.082 cyclophosphamide 2907 DB00531 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Antirheumatic Agents.Immunosuppressive Agents.Mutagens.Myeloablative Agonists L01AA01.L01DB07 Not Available -0.082 2-chlorodeoxyadenosine 1546 DB00242 Antineoplastic Agents.Immunosuppressive Agents L01BB04 PNPH_HUMAN ADA_HUMAN -0.082 idarubicin 3685 DB01177 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB06 TOP2A_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.09 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.09 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.09 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.09 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.09 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.09 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.09 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.09 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.09 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.09 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.09 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.09 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.09 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.09 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.09 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.09 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.09 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.09 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.09 lactate 612 DB04398 Not Available Not Available Not Available -0.09 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.09 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.09 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.09 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.09 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.09 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.09 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.09 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.09 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.09 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN # Low scoring drugs (side-effects) -0.082 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.082 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.082 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.082 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.082 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.082 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.082 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.082 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.082 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.082 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.082 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.082 lactate 612 DB04398 Not Available Not Available Not Available -0.082 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.082 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.082 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.082 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.082 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.082 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.082 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.082 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.082 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.082 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.082 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.082 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.082 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.082 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.082 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.082 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.082 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN #### Component 85 (Correlation 0.608): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 2 Na (freq: 1) 0.004 >= 1 Gd (freq: 5) 0.004 >= 1 Na (freq: 5) # Non null, positive weight on side effects 0.803 asthenopia (freq: 5) 0.588 furuncles (freq: 4) 0.098 motion.sickness (freq: 8) # High scoring drugs (substructures) 29.871 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available 0.019 gold sodium thiomalate 11954225 Not Available Not Available Not Available Not Available 0.019 sodium bicarbonate 8953 DB01390 Antidiarrheals Not Available Not Available 0.019 NaCl 5234 Not Available Not Available Not Available Not Available 0.019 sodium acetate 22507 Not Available Not Available Not Available Not Available 0.019 Gd-EOB-DTPA 450096 Not Available Not Available Not Available Not Available 0.019 gadoversetamide 444013 DB00538 Contrast Agents.Contrast Media V08CA06 Not Available 0.019 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available 0.019 gadoteridol 60714 DB00597 Contrast Agents.Contrast Media V08CA04 Not Available -0.034 cysteamine 6058 DB00847 Nephropathic cystinosis therapy.Radiation-Protective Agents A16AA04 SMS_HUMAN -0.034 D-penicillamine 4727 DB00859 Antidotes.Antirheumatic Agents.Chelating Agents M01CC01 CASP1_HUMAN KV3G_HUMAN -0.034 DMP 3080 Not Available Not Available Not Available Not Available -0.034 mesna 598 DB01181 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Immunosuppressive Agents L01AA06 DNMT1_HUMAN -0.034 N-acetylcysteine 581 DB06151 Antiviral Agents.Expectorants.Free Radical Scavengers Not Available Not Available -0.034 lanreotide 365716 Not Available Not Available Not Available Not Available -0.034 montelukast 5311297 DB00471 Anti-Asthmatic Agents.Antiarrhythmic Agents.Leukotriene Antagonists R03DC03 CLTR1_HUMAN LOX5_HUMAN -0.034 captopril 2550 DB01197 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA01 ACET_HUMAN ALBU_HUMAN AT1A1_HUMAN ACE_HUMAN -0.034 carboplatin 38904 DB00958 Antineoplastic Agents.Cross-Linking Reagents L01XA02 ALBU_HUMAN -0.034 mafenide acetate 3998 Not Available Not Available Not Available Not Available -0.034 5-aminosalicylic acid 4075 DB00244 Anti-Inflammatory Agents, Non-Steroidal A07EC02 PGH1_HUMAN PGH2_HUMAN -0.034 risedronate 5245 DB00884 Antihypocalcemic Agents.Antiresorptives.Bisphosphonates.Bone Density Conservation Agents.Calcium Channel Blockers M05BA07 FPPS_HUMAN -0.034 nicotinic acid 937 DB00627 Antilipemic Agents.Vasodilator Agents.Vitamin B Complex.Vitamins (Vitamin B Complex) C04AC01.C10AD02 G109A_HUMAN NNMT_HUMAN NADC_HUMAN G109B_HUMAN -0.034 DFMO 3009 Not Available Not Available Not Available Not Available -0.034 allopurinol 83786 DB00437 Antimetabolites.Enzyme Inhibitors.Enzyme Inhibitors Antimetabolites.Free Radical Scavengers.Gout Suppressants M04AA01 XDH_HUMAN -0.034 4-methylpyrazole 3406 DB01213 Antidotes V03AB34 ADH1A_HUMAN ADH1B_HUMAN ADH1G_HUMAN CATA_HUMAN -0.034 fosfomycin 3417 DB00828 Anti-Bacterial Agents J01XX01 Not Available -0.034 polyglutamine 738 DB00130 Dietary supplement.Micronutrient.Non-Essential Amino Acids B05XB02 PUR1_HUMAN S38A3_HUMAN PUR4_HUMAN TGM5_HUMAN GATB_HUMAN GFPT2_HUMAN TGM3L_HUMAN GLNA_HUMAN TGM1_HUMAN PYR1_HUMAN F13A_HUMAN SYQ_HUMAN TGM4_HUMAN TGM3_HUMAN NADE1_HUMAN TGM7_HUMAN LAT2_HUMAN AAAT_HUMAN GUAA_HUMAN ASNS_HUMAN KAT1_HUMAN GLSL_HUMAN GLSK_HUMAN PYRG1_HUMAN TGM2_HUMAN -0.034 lactate 612 DB04398 Not Available Not Available Not Available -0.034 isosorbide-5-mononitrate 27661 DB01020 Nitrates and Nitrites.Nitric Oxide Donors.Vasodilator Agents C01DA14 ANPRA_HUMAN # High scoring drugs (side-effects) 20.425 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available 10.615 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN 10.615 travoprost 5282226 DB00287 Antiglaucoma preparations and miotics.Antihypertensive Agents.Ophthalmologicals.Prostaglandin analogues S01EE04 PF2R_HUMAN 10.615 bimatoprost 5311027 DB00905 Antiglaucomic Agents.Antihypertensive Agents S01EE03 PF2R_HUMAN PE2R1_HUMAN PE2R3_HUMAN 10.615 brinzolamide 68844 DB01194 Antiglaucomic Agents.Carbonic Anhydrase Inhibitors.Ophthalmics S01EC04 CAH1_HUMAN CAH2_HUMAN 9.7 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN 8.667 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN 8.667 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available 0.924 donepezil 3152 DB00843 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA02 ACES_HUMAN 5HT2A_HUMAN 0.924 bupropion 444 DB01156 Antidepressive Agents.Antidepressive Agents, Second-Generation.Dopamine Uptake Inhibitors N07BA02 SC6A3_HUMAN SC6A2_HUMAN 0.924 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 0.924 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN 0.924 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available 0.924 palonosetron 148211 DB00377 Antiemetics.Serotonin Antagonists A04AA05 5HT3R_HUMAN -0.109 D-penicillamine 4727 DB00859 Antidotes.Antirheumatic Agents.Chelating Agents M01CC01 CASP1_HUMAN KV3G_HUMAN -0.109 cysteamine 6058 DB00847 Nephropathic cystinosis therapy.Radiation-Protective Agents A16AA04 SMS_HUMAN -0.109 pyrazinamide 1046 DB00339 Antitubercular Agents J04AK01 FAS_HUMAN -0.109 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN -0.109 chloroquine 2719 DB00608 Amebicides.Antimalarials.Antirheumatic Agents P01BA01.P01BA02 HBA_HUMAN TNFA_HUMAN TLR9_HUMAN GSTA2_HUMAN -0.109 lanreotide 365716 Not Available Not Available Not Available Not Available -0.109 celecoxib 2662 DB00482 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors L01XX33.M01AH01 PGH2_HUMAN PDPK1_HUMAN -0.109 furosemide 3440 DB00695 Diuretics.Sodium Potassium Chloride Symporter Inhibitors C03CA01 S12A1_HUMAN AT1A1_HUMAN -0.109 capecitabine 60953 DB01101 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Prodrugs L01BC06 TYSY_HUMAN DPYD_HUMAN -0.109 prazosin 4893 DB00457 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Antihypertensive Agents C02CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN -0.109 didanosine 3043 DB00900 Anti-HIV Agents.Antimetabolites.Reverse Transcriptase Inhibitors J05AF02 Not Available -0.109 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available -0.109 heparin 772 DB01109 Anticoagulants.Fibrinolytic Agents.Heparins B01AB01.B01AB05.C05BA01.C05BA03.S01XA09.S01XA14 ANT3_HUMAN THRB_HUMAN FA10_HUMAN LYAM3_HUMAN HPSE_HUMAN FA9_HUMAN -0.109 acitretin 41317 DB00459 Keratolytic Agents D05BB02 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN RXRG_HUMAN RXRA_HUMAN ALBU_HUMAN -0.109 fluvoxamine 3404 DB00176 Anti-anxiety Agents.Antidepressive Agents.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB08 SC6A4_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.034 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.034 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.034 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.034 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.034 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.034 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.034 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.034 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available -0.034 minoxidil 4201 DB00350 Antihypertensive Agents.Vasodilator Agents C02DC01.D11AX01 IRK1_HUMAN PGH1_HUMAN PLOD1_HUMAN -0.034 penciclovir 4725 DB00299 Antiviral Agents D06BB06.J05AB13 Not Available -0.034 pentoxifylline 4740 DB00806 Free Radical Scavengers.Hematologic Agents.Hemorrheologic Agents.Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Radiation-Protective Agents.Vasodilator Agents C04AD03 PDE4B_HUMAN PDE4A_HUMAN 5NTD_HUMAN PDE5A_HUMAN -0.034 timolol 5478 DB00373 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents C07AA06.S01ED01 ADRB1_HUMAN ADRB2_HUMAN -0.034 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.034 Tadenan 12620 DB00632 Antiviral Agents.Dermatologicals D06BB11 Not Available -0.034 choline theophyllinate 20585 DB01303 Bronchodilator Agents R03DA02 Not Available -0.034 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -0.034 FTC 60877 DB00879 Anti-HIV Agents.Antiviral Agents J05AF09 Not Available -0.034 betahistine 2366 Not Available Not Available Not Available Not Available -0.034 amrinone 3698 DB01427 Calcium Channel Blockers.Cardiotonic Agents.Phosphodiesterase Inhibitors.Vasodilator Agents C01CE01 PDE4B_HUMAN TNFA_HUMAN PDE3A_HUMAN -0.034 nefazodone 4449 DB01149 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Agents N06AX06 5HT2A_HUMAN SC6A4_HUMAN SC6A2_HUMAN ADA1A_HUMAN ADA1B_HUMAN -0.034 pyridostigmine 4991 DB00545 Antimyasthenics.Cholinesterase Inhibitors.Parasympathomimetics N07AA02 ACES_HUMAN -0.034 trazodone 5533 DB00656 Anti-anxiety Agents.Antidepressants, Second-Generation.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX05 5HT2A_HUMAN SC6A4_HUMAN SC6A2_HUMAN ADA1A_HUMAN ADA2A_HUMAN HRH1_HUMAN 5HT1A_HUMAN ADA1B_HUMAN -0.034 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.034 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.034 thymidine 1134 DB01265 Antiviral Agents.Reverse Transcriptase Inhibitors J05AF11 Not Available -0.034 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.034 dipyridamole 3108 DB00975 Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Vasodilator Agents B01AC07.C01DX20 PDE10_HUMAN PDE5A_HUMAN MDR1_HUMAN PDE4A_HUMAN ADA_HUMAN -0.034 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.034 gemcitabine 3461 DB00441 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents.Radiation-Sensitizing Agents L01BC05 RIR1_HUMAN KCY_HUMAN TYSY_HUMAN # Low scoring drugs (side-effects) -0.109 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.109 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.109 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.109 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.109 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.109 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.109 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.109 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.109 lactate 612 DB04398 Not Available Not Available Not Available -0.109 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.109 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.109 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.109 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.109 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.109 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.109 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.109 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.109 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.109 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.109 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.109 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.109 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.109 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.109 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.109 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.109 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.109 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available -0.109 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.109 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN #### Component 68 (Correlation 0.603): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 OC1CC(O)CC1 (freq: 6) 0.004 CC1C(O)CCC1 (freq: 62) 0.004 CC1CC(O)CC1 (freq: 62) # Non null, positive weight on side effects 0.705 Thyroid.storm (freq: 1) 0.705 hypersplenism (freq: 1) 0.079 asthenopia (freq: 5) # High scoring drugs (substructures) 12.146 prostacyclin 159 DB01240 Antihypertensive Agents.Platelet Aggregation Inhibitors B01AC09 P2Y12_HUMAN PGH2_HUMAN PI2R_HUMAN 12.146 unoprostone 5636 Not Available Not Available Not Available Not Available 12.146 bimatoprost 5311027 DB00905 Antiglaucomic Agents.Antihypertensive Agents S01EE03 PF2R_HUMAN PE2R1_HUMAN PE2R3_HUMAN 12.146 travoprost 5282226 DB00287 Antiglaucoma preparations and miotics.Antihypertensive Agents.Ophthalmologicals.Prostaglandin analogues S01EE04 PF2R_HUMAN 12.146 latanoprost 3890 DB00654 Antihypertensive Agents.Neuroprotective Agents S01EE01 PF2R_HUMAN 12.146 15-methyl-PGF2alpha 5229711 DB00429 Abortifacient Agents, Nonsteroidal.Oxytocics G02AD04 PE2R1_HUMAN -0.053 cyproterone 3015 DB04839 Androgen Antagonists Not Available ANDR_HUMAN -0.053 eplerenone 150310 DB00700 Aldosterone Antagonists.Antihypertensive Agents C03DA04 MCR_HUMAN -0.053 iloprost 5311181 DB01088 Antihypertensive Agents B01AC11 PE2R2_HUMAN PI2R_HUMAN TPA_HUMAN PDE4A_HUMAN -0.053 rocuronium 60696 DB00728 Neuromuscular Nondepolarizing Agents.Skeletal Muscle Relaxants M03AC09 ACHA2_HUMAN ACM2_HUMAN -0.053 vecuronium 39765 DB01339 Neuromuscular Nondepolarizing Agents.Nicotinic Antagonists M03AC03 Not Available -0.053 pancuronium 4675 DB01337 Neuromuscular Nondepolarizing Agents.Nicotinic Antagonists M03AC01 ACHA2_HUMAN -0.053 mifepristone 4196 DB00834 Abortifacient Agents, Steroidal.Contraceptives, Oral, Synthetic.Contraceptives, Postcoital, Synthetic.Hormone Antagonists.Luteolytic Agents.Menstruation-Inducing Agents G03XB01 PRGR_HUMAN GCR_HUMAN -0.053 danazol 2949 DB01406 Estrogen Antagonists G03XA01 ESR1_HUMAN GNRHR_HUMAN GNRR2_HUMAN SHBG_HUMAN CCL2_HUMAN -0.053 Implanon 40976 DB00294 Contraceptive Agents, Female.Contraceptives G03AC08 ESR1_HUMAN PRGR_HUMAN -0.053 levonorgestrel 4542 DB00367 Contraceptive Agents, Female.Contraceptives.Contraceptives, Oral, Synthetic G02BA03.G03AC03 PRGR_HUMAN ESR1_HUMAN -0.053 norethisterone 4536 DB00717 Contraceptives, Oral, Synthetic.Progestins G03AC01 PRGR_HUMAN SHBG_HUMAN -0.053 estrogen 3285 DB00977 Estrogens G03CA01 ESR1_HUMAN PXR_HUMAN -0.053 megestrol 19090 DB00351 Antineoplastic Agents, Hormonal.Contraceptives, Oral, Synthetic G03AC05.G03DB02.G03DB04.L02AB01 PRGR_HUMAN ESR1_HUMAN -0.053 amcinonide 2133 DB00288 Corticosteroids, topical D07AC11 GCR_HUMAN ANXA1_HUMAN -0.053 ciclesonide 444033 DB01410 Anti-Allergic Agents.Glucocorticoids R03BA08 CBG_HUMAN -0.053 apolar 12536 DB01260 Anti-inflammatory Agents A07EA06.D07AB08.D07AC09.R01AD05.R03BA02.S01BA11 ANXA1_HUMAN -0.053 halcinonide 3553 Not Available Not Available Not Available Not Available -0.053 flurandrenolone 3392 DB00846 Anti-inflammatory Agents.Glucocorticoids Not Available CBG_HUMAN PA24A_HUMAN -0.053 fluocinonide 3382 DB01047 Anti-Allergic Agents.Anti-inflammatory Agents.Glucocorticoids C05AA11.D07AC08 CBG_HUMAN PA24A_HUMAN -0.053 fluocinolone acetonide 3381 DB00591 Anti-inflammatory Agents.Antipruritics.Glucocorticoids C05AA10.D07AC04.S01BA15 CBG_HUMAN PA24A_HUMAN -0.053 flunisolide 3379 DB00180 Anti-Asthmatic Agents.Anti-inflammatory Agents R01AD04.R03BA03 CBG_HUMAN PA24A_HUMAN GCR_HUMAN -0.053 budesonide 2462 DB01222 Anti-inflammatory Agents.Bronchodilator Agents.Corticosteroids.Glucocorticoids A07EA06.D07AC09.R01AD05.R03BA02 GCR_HUMAN -0.053 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN # High scoring drugs (side-effects) 20.953 15-methyl-PGF2alpha 5229711 DB00429 Abortifacient Agents, Nonsteroidal.Oxytocics G02AD04 PE2R1_HUMAN 20.953 prostacyclin 159 DB01240 Antihypertensive Agents.Platelet Aggregation Inhibitors B01AC09 P2Y12_HUMAN PGH2_HUMAN PI2R_HUMAN 0.999 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN 0.999 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available 0.999 bimatoprost 5311027 DB00905 Antiglaucomic Agents.Antihypertensive Agents S01EE03 PF2R_HUMAN PE2R1_HUMAN PE2R3_HUMAN 0.999 travoprost 5282226 DB00287 Antiglaucoma preparations and miotics.Antihypertensive Agents.Ophthalmologicals.Prostaglandin analogues S01EE04 PF2R_HUMAN 0.999 brinzolamide 68844 DB01194 Antiglaucomic Agents.Carbonic Anhydrase Inhibitors.Ophthalmics S01EC04 CAH1_HUMAN CAH2_HUMAN -0.053 naltrexone 4428 DB00704 Alcohol Antagonists.Anti-craving Agents.Depressants.Narcotic Antagonists.Opiate Antagonists N07BB04 OPRM_HUMAN TNFA_HUMAN OPRK_HUMAN OPRD_HUMAN -0.053 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.053 gemifloxacin 72938 DB01155 Anti-Bacterial Agents J01MA15 Not Available -0.053 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available -0.053 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN -0.053 tPA 5530 DB00752 Anti-anxiety Agents.Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF04 5HT2A_HUMAN AOFB_HUMAN AOFA_HUMAN DRD2_HUMAN -0.053 sulindac 5352 DB00605 Anti-Inflammatory Agents, Non-Steroidal.Antineoplastic Agents.Cyclooxygenase Inhibitors M01AB02 PDE2A_HUMAN PGH2_HUMAN RASH_HUMAN EGF_HUMAN ALBU_HUMAN MMP2_HUMAN ALDR_HUMAN PGH1_HUMAN MK03_HUMAN PPARD_HUMAN -0.053 abacavir 1971 DB01048 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF06 Not Available -0.053 gliclazide 3475 DB01120 Hypoglycemic Agents.Sulfonylureas A10BB09 IRK1_HUMAN ABCC8_HUMAN ALBU_HUMAN VEGFA_HUMAN -0.053 ritonavir 5076 DB00503 Anti-HIV Agents.HIV Protease Inhibitors J05AE03 Not Available -0.053 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN -0.053 tipranavir 65027 DB00932 Anti-HIV Agents.HIV Protease Inhibitors J05AE09 Not Available -0.053 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN -0.053 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN -0.053 citalopram 2771 DB00215 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB04.N06AB10 SC6A4_HUMAN -0.053 disopyramide 3114 DB00280 Anti-Arrhythmia Agents.Antiarrhythmic Agents C01BA03 SCN5A_HUMAN A1AG1_HUMAN -0.053 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.053 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.053 maprotiline 4011 DB00934 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Second-Generation N06AA21 HRH1_HUMAN SC6A2_HUMAN ADA1A_HUMAN AOFB_HUMAN -0.053 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.053 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.053 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.085 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.085 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.085 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.085 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.085 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.085 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.085 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.085 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.085 lactate 612 DB04398 Not Available Not Available Not Available -0.085 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.085 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.085 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.085 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.085 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.085 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.085 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.085 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.085 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.085 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.085 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.085 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.085 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.085 DFMO 3009 Not Available Not Available Not Available Not Available -0.085 dicyclomine 3042 DB00804 Anticholinergic Agents.Antimuscarinics.Antispasmodics.Muscarinic Antagonists.Parasympatholytics A03AA07 ACM1_HUMAN -0.085 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.085 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.085 enflurane 3226 DB00228 Anesthetics, Inhalation.General Anesthetics N01AB04 AT2C1_HUMAN NU1M_HUMAN GLRA1_HUMAN GRIA1_HUMAN GBRA1_HUMAN KCNA1_HUMAN ATPD_HUMAN KCMA1_HUMAN -0.085 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.085 ethosuximide 3291 DB00593 Anticonvulsants.Succinimides N03AD01 CAC1G_HUMAN # Low scoring drugs (side-effects) -0.053 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.053 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.053 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.053 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.053 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.053 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.053 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.053 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.053 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.053 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.053 lactate 612 DB04398 Not Available Not Available Not Available -0.053 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.053 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.053 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.053 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.053 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.053 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.053 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.053 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.053 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.053 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.053 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.053 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.053 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.053 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.053 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.053 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.053 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.053 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available #### Component 40 (Correlation 0.591): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 2 any ring size 8 (freq: 2) 0.008 >= 1 saturated or aromatic carbon-only ring size 8 (freq: 5) # Non null, positive weight on side effects 0.706 Cryptosporidiosis (freq: 2) 0.706 metabolic.encephalopathy (freq: 2) 0.06 photopsia (freq: 15) 0.009 autonomic.neuropathy (freq: 4) 0.009 acute.pulmonary.edema (freq: 4) # High scoring drugs (substructures) 21.141 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN 21.141 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN 0.059 iloprost 5311181 DB01088 Antihypertensive Agents B01AC11 PE2R2_HUMAN PI2R_HUMAN TPA_HUMAN PDE4A_HUMAN 0.059 granisetron 3510 DB00889 Antiemetics.Serotonin Antagonists A04AA02 5HT3R_HUMAN 5HT6R_HUMAN 0.059 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.048 thiotepa 5453 DB04572 Not Available Not Available Not Available -0.048 ifosfamide 3690 DB01181 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Immunosuppressive Agents L01AA06 DNMT1_HUMAN -0.048 cyclophosphamide 2907 DB00531 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Antirheumatic Agents.Immunosuppressive Agents.Mutagens.Myeloablative Agonists L01AA01.L01DB07 Not Available -0.048 Bax 216239 DB00398 Anticancer Agents.Antineoplastic Agents.Protein Kinase Inhibitors L01XE05 BRAF1_HUMAN FLT3_HUMAN RAF1_HUMAN VGFR3_HUMAN PGFRB_HUMAN KIT_HUMAN VGFR2_HUMAN -0.048 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.048 erlotinib 176870 DB00530 Protein Kinase Inhibitors L01XE03 EGFR_HUMAN -0.048 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available -0.048 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN -0.048 ads 5462337 DB01250 Anti-Inflammatory Agents, Non-Steroidal.Gastrointestinal Agents A07EC03 Not Available -0.048 topotecan 5515 DB01030 Antineoplastic Agents.Enzyme Inhibitors L01XX17 TOP1M_HUMAN TOP1_HUMAN ABCG2_HUMAN -0.048 acebutolol 1978 DB01193 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents C07AB04 ADRB1_HUMAN -0.048 trimetrexate 5582 DB01157 Antibiotics.Antifungal Agents.Antimetabolites, Antineoplastic.Antiprotozoals.Folic Acid Antagonists P01AX07 DYR_HUMAN -0.048 primaquine 4908 DB01087 Antimalarial Agents.Antimalarials.Antiprotozoal Agents P01BA03 HBA_HUMAN -0.048 5-aminosalicylic acid 4075 DB00244 Anti-Inflammatory Agents, Non-Steroidal A07EC02 PGH1_HUMAN PGH2_HUMAN -0.048 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN -0.048 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.048 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN -0.048 vinblastine 13342 DB00570 Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA01 TBB2_HUMAN JUN_HUMAN MDR1_HUMAN -0.048 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.048 terconazole 5404 DB00251 Antifungal Agents.Antifungals G01AG02 CP51A_HUMAN -0.048 ketoconazole 3823 DB01026 Antifungal Agents.Antifungals D01AC08.G01AF11.J02AB02 CP51A_HUMAN -0.048 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN -0.048 prazosin 4893 DB00457 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Antihypertensive Agents C02CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN -0.048 pantoprazole 4679 DB00213 Anti-Ulcer Agents.Proton-pump Inhibitors A02BC02 AT1A1_HUMAN AT12A_HUMAN ATP4A_HUMAN # High scoring drugs (side-effects) 30.277 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN 14.804 TMC114 213039 DB01264 Antiviral Agents.HIV Protease Inhibitors J05AE10 Not Available 14.804 nelarabine 96312 DB01280 Antineoplastic Agents L01BB07 Not Available 0.517 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN 0.389 clomiphene citrate 2800 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN 0.389 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN 0.389 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 0.389 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN 0.389 tramadol 5523 DB00193 Analgesics.Analgesics, Opioid.Narcotics N02AX02 OPRM_HUMAN SC6A2_HUMAN 5HT2C_HUMAN OPRK_HUMAN SC6A4_HUMAN 0.389 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN 0.389 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN 0.389 duloxetine 60835 DB00476 Adrenergic Uptake Inhibitors.Antidepressive Agents.Dopamine Uptake Inhibitors.Serotonin Uptake Inhibitors N06AX21 SC6A4_HUMAN SC6A3_HUMAN SC6A2_HUMAN 0.389 aripiprazole 60795 DB01238 Antipsychotic Agents.Antipsychotics N05AX12 DRD2_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN 0.389 N-0437 57537 Not Available Not Available Not Available Not Available 0.389 dexmedetomidine 60612 DB00633 Adrenergic alpha-Agonists.Analgesics.Analgesics, Non-Narcotic.Hypnotics and Sedatives N05CM18 ADA2A_HUMAN 0.389 entacapone 4659568 DB00494 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX02 COMT_HUMAN 0.389 fluocinolone acetonide 3381 DB00591 Anti-inflammatory Agents.Antipruritics.Glucocorticoids C05AA10.D07AC04.S01BA15 CBG_HUMAN PA24A_HUMAN 0.178 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN 0.051 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG 0.051 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN 0.051 cisplatin 5311048 DB00515 Antineoplastic Agents.Cross-Linking Reagents.Radiation-Sensitizing Agents L01XA01 Not Available 0.051 nebivolol 71301 DB04861 Adrenergic beta-Antagonists.Antihypertensive Agents.Vasodilator Agents Not Available ADRB1_HUMAN -0.076 cyclophosphamide 2907 DB00531 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Antirheumatic Agents.Immunosuppressive Agents.Mutagens.Myeloablative Agonists L01AA01.L01DB07 Not Available -0.076 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN -0.076 thiotepa 5453 DB04572 Not Available Not Available Not Available -0.076 ifosfamide 3690 DB01181 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Immunosuppressive Agents L01AA06 DNMT1_HUMAN -0.076 salmeterol 5152 DB00938 Adrenergic beta-Agonists.Bronchodilator Agents.Sympathomimetic R03AC12 ADRB2_HUMAN -0.076 norfloxacin 4539 DB01059 Anti-Bacterial Agents.Anti-Infectives.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA06.S01AX12 TOP2A_HUMAN -0.076 chlorambucil 2708 DB00291 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AA02 Not Available # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.048 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.048 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.048 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.048 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.048 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.048 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.048 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.048 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.048 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.048 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.048 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.048 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.048 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.048 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.048 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.048 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.048 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.048 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.048 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.048 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.048 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.048 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.048 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.048 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.048 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN -0.048 oxcarbazepine 34312 DB00776 Anticonvulsants N03AF02 SCN5A_HUMAN -0.048 olopatadine 60865 DB00768 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Antihistamines.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating R01AC08.S01GX09 HRH1_HUMAN S10A1_HUMAN -0.048 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.048 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE # Low scoring drugs (side-effects) -0.076 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.076 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.076 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.076 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.076 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.076 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.076 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.076 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.076 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.076 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.076 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN -0.076 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN -0.076 alpha-methyl-p-tyrosine 3125 DB00765 Enzyme Inhibitors Not Available TY3H_HUMAN -0.076 galactose 206 DB03989 Not Available Not Available Not Available -0.076 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.076 zanamivir 5721 DB00558 Antiviral Agents.Enzyme Inhibitors.Neuraminidase Inhibitors J05AH01 Not Available -0.076 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.076 nalbuphine 4419 DB00844 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AF02 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.076 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.076 apomorphine 2215 DB00714 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists G04BE07.N04BC07 DRD2_HUMAN DRD1_HUMAN DRD4_HUMAN DRD3_HUMAN DRD5_HUMAN D1IP_HUMAN -0.076 trihexyphenidyl 5572 DB00376 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists N04AA01 ACM1_HUMAN -0.076 propoxyphene 10100 DB00647 Analgesics.Analgesics, Opioid.Antitussives.Narcotics N02AC04.N02AC54.N02AC74 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.076 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN -0.076 digoxin 3062 DB00390 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Cardiotonic Agents.Enzyme Inhibitors C01AA02.C01AA05.C01AA08.V03AB24 AT1A1_HUMAN SO1B1_HUMAN -0.076 methylergometrine 4140 DB00353 Oxytocics Not Available DRD1_HUMAN -0.076 meperidine 4058 DB00454 Adjuvants.Adjuvants, Anesthesia.Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists N02AB02 OPRK_HUMAN NMD3A_HUMAN -0.076 cabergoline 2512 DB00248 Antineoplastic Agents.Antiparkinson Agents.Dopamine Agonists G02CB03.N04BC06 DRD2_HUMAN -0.076 clonidine 2803 DB00575 Adrenergic alpha-Agonists.Analgesics.Antihypertensive Agents.Central Alpha-Agonists.Sympatholytics C02AC01.N02CX02.S01EA03.S01EA04 ADA2A_HUMAN NK2R_HUMAN -0.076 amphetamine 3007 DB00182 Adrenergic Agents.Adrenergic Uptake Inhibitors.Amphetamines.Central Nervous System Stimulants.Dopamine Agents.Dopamine Uptake Inhibitors.Sympathomimetics N06BA01.N06BA02 ADA1A_HUMAN ADA2A_HUMAN SC6A3_HUMAN CART_HUMAN TAAR1_HUMAN #### Component 30 (Correlation 0.588): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 C(#C)(-H) (freq: 8) 0.004 C(#C)(-C) (freq: 15) 0.004 C#C (freq: 15) # Non null, positive weight on side effects 0.447 hydroureter (freq: 1) 0.447 benign.meningioma (freq: 1) 0.447 IUD.complication (freq: 1) 0.447 hyperlipoproteinemia (freq: 1) 0.447 Corpus.luteum.cyst (freq: 1) # High scoring drugs (substructures) 10.543 erlotinib 176870 DB00530 Protein Kinase Inhibitors L01XE03 EGFR_HUMAN 10.543 danazol 2949 DB01406 Estrogen Antagonists G03XA01 ESR1_HUMAN GNRHR_HUMAN GNRR2_HUMAN SHBG_HUMAN CCL2_HUMAN 10.543 Implanon 40976 DB00294 Contraceptive Agents, Female.Contraceptives G03AC08 ESR1_HUMAN PRGR_HUMAN 10.543 levonorgestrel 4542 DB00367 Contraceptive Agents, Female.Contraceptives.Contraceptives, Oral, Synthetic G02BA03.G03AC03 PRGR_HUMAN ESR1_HUMAN 10.543 norethisterone 4536 DB00717 Contraceptives, Oral, Synthetic.Progestins G03AC01 PRGR_HUMAN SHBG_HUMAN 10.543 estrogen 3285 DB00977 Estrogens G03CA01 ESR1_HUMAN PXR_HUMAN 10.543 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN 10.543 selegiline 5195 DB01037 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopaminergics.Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD01 AOFB_HUMAN -0.034 tazarotene 5381 DB00799 Dermatologic Agents.Keratolytic Agents.Prodrugs.Teratogens D05AX05 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN -0.034 mifepristone 4196 DB00834 Abortifacient Agents, Steroidal.Contraceptives, Oral, Synthetic.Contraceptives, Postcoital, Synthetic.Hormone Antagonists.Luteolytic Agents.Menstruation-Inducing Agents G03XB01 PRGR_HUMAN GCR_HUMAN -0.034 iloprost 5311181 DB01088 Antihypertensive Agents B01AC11 PE2R2_HUMAN PI2R_HUMAN TPA_HUMAN PDE4A_HUMAN -0.034 terbinafine 5402 DB00857 Allylamines.Antifungal Agents.Antifungals.Enzyme Inhibitors.Trypanocidal Agents D01AE15.D01BA02 ERG1_HUMAN -0.034 oxybutynin 4634 DB01062 Anticholinergic Agents.Antispasmodics.Genitourinary Smooth Muscle Relaxants.Muscarinic Antagonists.Parasympatholytics G04BD04 ACM1_HUMAN ACM2_HUMAN ACM3_HUMAN -0.034 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available -0.034 methohexital 9034 DB00474 Anesthetics.Anesthetics, Intravenous.Barbiturates N01AF01.N05CA15 GBRA1_HUMAN -0.096 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN -0.096 vardenafil 110634 DB00862 Anti-Impotence Agents.Phosphodiesterase Inhibitors.Vasoconstrictor Agents G04BE09 PDE5A_HUMAN -0.096 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available -0.096 sodium bicarbonate 8953 DB01390 Antidiarrheals Not Available Not Available -0.096 NaCl 5234 Not Available Not Available Not Available Not Available -0.096 Gd-EOB-DTPA 450096 Not Available Not Available Not Available Not Available -0.096 gold sodium thiomalate 11954225 Not Available Not Available Not Available Not Available -0.096 gadoversetamide 444013 DB00538 Contrast Agents.Contrast Media V08CA06 Not Available -0.096 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.096 gadoteridol 60714 DB00597 Contrast Agents.Contrast Media V08CA04 Not Available -0.096 sodium acetate 22507 Not Available Not Available Not Available Not Available -0.096 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN -0.096 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.096 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN # High scoring drugs (side-effects) 26.578 levonorgestrel 4542 DB00367 Contraceptive Agents, Female.Contraceptives.Contraceptives, Oral, Synthetic G02BA03.G03AC03 PRGR_HUMAN ESR1_HUMAN 26.578 estrogen 3285 DB00977 Estrogens G03CA01 ESR1_HUMAN PXR_HUMAN 13.252 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN -0.075 vardenafil 110634 DB00862 Anti-Impotence Agents.Phosphodiesterase Inhibitors.Vasoconstrictor Agents G04BE09 PDE5A_HUMAN -0.075 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN -0.075 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.075 topiramate 5514 DB00273 Anti-Obesity Agents.Anticonvulsants.Neuroprotective Agents N03AX11 GBRA1_HUMAN SCN1A_HUMAN CAH2_HUMAN CAH4_HUMAN GRIK1_HUMAN -0.075 bumetanide 2471 DB00887 Diuretics.Diuretics, Sulfamyl.Sodium Potassium Chloride Symporter Inhibitors C03CA02 S12A1_HUMAN CFTR_HUMAN S12A2_HUMAN S12A4_HUMAN S12A5_HUMAN -0.075 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.075 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN -0.075 telithromycin 3002190 DB00976 Anti-Bacterial Agents.Ketolides J01FA15 CP3A3_HUMAN -0.075 SU11248 5329102 DB01268 Angiogenesis Inhibitors.Antineoplastic Agents L01XE04 PGFRB_HUMAN VGFR1_HUMAN VGFR2_HUMAN VGFR3_HUMAN KIT_HUMAN FLT3_HUMAN CSF1R_HUMAN PGFRA_HUMAN RET_HUMAN -0.075 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN -0.075 naproxen 1302 DB00788 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Gout Suppressants G02CC02.M01AE02.M02AA12 PGH1_HUMAN PGH2_HUMAN -0.075 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.075 betaxolol 2369 DB00195 Adrenergic beta-Antagonists.Antihypertensive Agents.EENT Drugs.Sympatholytics C07AB05.S01ED02 ADRB1_HUMAN -0.075 iopromide 3736 Not Available Not Available Not Available Not Available -0.075 Ets 3154 DB00869 Antihypertensive Agents.Carbonic Anhydrase Inhibitors S01EC03 CAH2_HUMAN -0.075 clomiphene citrate 2800 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.075 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN -0.075 brimonidine 2435 DB00484 Adrenergic alpha-Agonists.Antihypertensive Agents.EENT Drugs S01EA05 ADA2A_HUMAN ADA2B_HUMAN ADA2C_HUMAN -0.075 travoprost 5282226 DB00287 Antiglaucoma preparations and miotics.Antihypertensive Agents.Ophthalmologicals.Prostaglandin analogues S01EE04 PF2R_HUMAN -0.075 trazodone 5533 DB00656 Anti-anxiety Agents.Antidepressants, Second-Generation.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX05 5HT2A_HUMAN SC6A4_HUMAN SC6A2_HUMAN ADA1A_HUMAN ADA2A_HUMAN HRH1_HUMAN 5HT1A_HUMAN ADA1B_HUMAN -0.075 methotrexate 4112 DB00563 Abortifacient Agents.Abortifacient Agents, Nonsteroidal.Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Folic Acid Antagonists.Immunosuppressive Agents.Nucleic Acid Synthesis Inhibitors L01BA01.L04AX03 DYR_HUMAN ALBU_HUMAN -0.075 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.075 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN -0.075 lomefloxacin 3948 DB00978 Anti-Infective Agents.Anti-Infective Agents, Urinary.Antitubercular Agents.Photosensitizing Agents J01MA07.S01AX17 TOP2A_HUMAN -0.075 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN -0.075 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.096 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.096 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.096 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.096 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.096 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.096 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.096 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.096 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.096 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.096 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.096 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.096 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.096 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.096 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.096 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.096 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.096 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.096 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.096 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.096 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.096 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.096 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.096 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.096 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.096 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.096 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.096 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.096 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.096 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN # Low scoring drugs (side-effects) -0.075 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.075 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.075 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.075 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.075 N-0437 57537 Not Available Not Available Not Available Not Available -0.075 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.075 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.075 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.075 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.075 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.075 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.075 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.075 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.075 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.075 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.075 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.075 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.075 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.075 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.075 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.075 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.075 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.075 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.075 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.075 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.075 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.075 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN -0.075 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN -0.075 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN #### Component 50 (Correlation 0.582): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 O=N-C:C-O (freq: 2) 0.008 Oc1c(N)cccc1 (freq: 15) # Non null, positive weight on side effects 0.708 mental.deficiency (freq: 2) 0.704 viral.hepatitis (freq: 2) 0.038 aortic.stenosis (freq: 6) 0.038 gastric.stasis (freq: 6) # High scoring drugs (substructures) 21.096 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN 21.096 entacapone 4659568 DB00494 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX02 COMT_HUMAN 0.014 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available 0.014 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available 0.014 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available 0.014 amsacrine 2179 DB00276 Antineoplastic Agents.Intercalating Agents L01XX01 TOP2A_HUMAN KCNH2_HUMAN 0.014 bumetanide 2471 DB00887 Diuretics.Diuretics, Sulfamyl.Sodium Potassium Chloride Symporter Inhibitors C03CA02 S12A1_HUMAN CFTR_HUMAN S12A2_HUMAN S12A4_HUMAN S12A5_HUMAN 0.014 proparacaine 4935 DB00807 Anesthetics, Local.Local Anesthetics N01BA04 SC10A_HUMAN 0.014 formoterol 3410 DB00983 Adrenergic beta-Agonists.Bronchodilator Agents.Sympathomimetic R03AC13 ADRB2_HUMAN 0.014 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN 0.014 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN 0.014 moxifloxacin 4259 DB00218 Anti-Bacterial Agents.Anti-Infective Agents.Quinolones J01MA14.S01AX22 TOP2A_HUMAN 0.014 chlorzoxazone 2733 DB00356 Muscle Relaxants, Central M03BB03 KCMA1_HUMAN 0.014 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN 0.014 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.049 varenicline 170361 DB01273 Nicotinic Agonists N07BA03 ACHA4_HUMAN ACHA7_HUMAN -0.049 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available -0.049 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available -0.049 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.049 carbenicillin indanyl sodium 2575 DB00415 Anti-Bacterial Agents.Penicillins J01CA01.J01CA02.J01CA06.J01CA14.J01CA15.S01AA19 Not Available -0.049 piperacillin 4834 DB00319 Anti-Bacterial Agents.Penicillins J01CA12 Not Available -0.049 penicillin V 4730 DB00417 Anti-Bacterial Agents.Penicillins J01CE02.J01CE10 Not Available -0.049 carbenicillin 2559 DB00578 Anti-Bacterial Agents J01CA03 Not Available -0.049 penicillin G 2349 DB01053 Anti-Bacterial Agents.Penicillins J01CE01.J01CE02.J01CE10.S01AA14 Not Available -0.049 ampicillin 2173 DB00415 Anti-Bacterial Agents.Penicillins J01CA01.J01CA02.J01CA06.J01CA14.J01CA15.S01AA19 Not Available -0.049 amoxicillin 2171 DB01060 Anti-Bacterial Agents.Penicillins J01CA04 Not Available -0.049 diltiazem 3075 DB00343 Antihypertensive Agents.Calcium Channel Blockers.Calcium-channel blocking agents.Cardiovascular Agents.Vasodilator Agents C08DB01 CCG1_HUMAN -0.049 tolazamide 5503 DB00839 Hypoglycemic Agents A10BB05 IRK1_HUMAN -0.049 cilazapril 2751 DB01340 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA08 ANGT_HUMAN # High scoring drugs (side-effects) 30.632 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN 14.861 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN 14.764 TMC114 213039 DB01264 Antiviral Agents.HIV Protease Inhibitors J05AE10 Not Available 0.86 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 0.393 lanreotide 365716 Not Available Not Available Not Available Not Available 0.393 naproxen 1302 DB00788 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Gout Suppressants G02CC02.M01AE02.M02AA12 PGH1_HUMAN PGH2_HUMAN 0.393 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN 0.393 argatroban 2232 DB00278 Anticoagulants.Platelet Aggregation Inhibitors B01AE03 THRB_HUMAN 0.393 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE 0.393 hydromorphone 3648 DB00327 Analgesics, Opioid.Narcotics N02AA03 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN 0.393 oxycodone 4635 DB00497 Analgesics, Opioid.Antitussives.Narcotics.Opiate Agonists N02AA05 OPRM_HUMAN OPRK_HUMAN OPRD_HUMAN 0.393 morphine 4253 DB00295 Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists D10AX30.G04BE07.N02AA01.N02AA04.N02AA09.N04BC07.R05DA01.R05DA05.S01XA06 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.073 penicillin G 2349 DB01053 Anti-Bacterial Agents.Penicillins J01CE01.J01CE02.J01CE10.S01AA14 Not Available -0.073 amoxicillin 2171 DB01060 Anti-Bacterial Agents.Penicillins J01CA04 Not Available -0.073 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available -0.073 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available -0.073 penicillin V 4730 DB00417 Anti-Bacterial Agents.Penicillins J01CE02.J01CE10 Not Available -0.073 tetracycline 5412 DB00759 Anti-Bacterial Agents.Antiprotozoals.Protein Synthesis Inhibitors.Tetracyclines A01AB13.A01AB21.D06AA02.D06AA03.D06AA04.G01AA07.J01AA03.J01AA06.J01AA07.J01AA09.S01AA02.S01AA04.S01AA09.S02AA08.S03AA02 PRIO_HUMAN -0.073 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.073 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.073 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.073 sulindac 5352 DB00605 Anti-Inflammatory Agents, Non-Steroidal.Antineoplastic Agents.Cyclooxygenase Inhibitors M01AB02 PDE2A_HUMAN PGH2_HUMAN RASH_HUMAN EGF_HUMAN ALBU_HUMAN MMP2_HUMAN ALDR_HUMAN PGH1_HUMAN MK03_HUMAN PPARD_HUMAN -0.073 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN -0.073 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.073 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.073 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.073 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN -0.073 maprotiline 4011 DB00934 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Second-Generation N06AA21 HRH1_HUMAN SC6A2_HUMAN ADA1A_HUMAN AOFB_HUMAN -0.073 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.049 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.049 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.049 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.049 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.049 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.049 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.049 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.049 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.049 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.049 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.049 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.049 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.049 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.049 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.049 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.049 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.049 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.049 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.049 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.049 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.049 lactate 612 DB04398 Not Available Not Available Not Available -0.049 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.049 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.049 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.049 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.049 abacavir 1971 DB01048 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF06 Not Available -0.049 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.049 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.049 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN # Low scoring drugs (side-effects) -0.073 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.073 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.073 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.073 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.073 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.073 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.073 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.073 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.073 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN -0.073 alpha-methyl-p-tyrosine 3125 DB00765 Enzyme Inhibitors Not Available TY3H_HUMAN -0.073 galactose 206 DB03989 Not Available Not Available Not Available -0.073 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.073 zanamivir 5721 DB00558 Antiviral Agents.Enzyme Inhibitors.Neuraminidase Inhibitors J05AH01 Not Available -0.073 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.073 nalbuphine 4419 DB00844 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AF02 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.073 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.073 apomorphine 2215 DB00714 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists G04BE07.N04BC07 DRD2_HUMAN DRD1_HUMAN DRD4_HUMAN DRD3_HUMAN DRD5_HUMAN D1IP_HUMAN -0.073 trihexyphenidyl 5572 DB00376 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists N04AA01 ACM1_HUMAN -0.073 propoxyphene 10100 DB00647 Analgesics.Analgesics, Opioid.Antitussives.Narcotics N02AC04.N02AC54.N02AC74 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.073 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN -0.073 digoxin 3062 DB00390 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Cardiotonic Agents.Enzyme Inhibitors C01AA02.C01AA05.C01AA08.V03AB24 AT1A1_HUMAN SO1B1_HUMAN -0.073 methylergometrine 4140 DB00353 Oxytocics Not Available DRD1_HUMAN -0.073 meperidine 4058 DB00454 Adjuvants.Adjuvants, Anesthesia.Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists N02AB02 OPRK_HUMAN NMD3A_HUMAN -0.073 cabergoline 2512 DB00248 Antineoplastic Agents.Antiparkinson Agents.Dopamine Agonists G02CB03.N04BC06 DRD2_HUMAN -0.073 amphetamine 3007 DB00182 Adrenergic Agents.Adrenergic Uptake Inhibitors.Amphetamines.Central Nervous System Stimulants.Dopamine Agents.Dopamine Uptake Inhibitors.Sympathomimetics N06BA01.N06BA02 ADA1A_HUMAN ADA2A_HUMAN SC6A3_HUMAN CART_HUMAN TAAR1_HUMAN -0.073 tolterodine 5512 DB01036 Anti-Incontinence Agents.Antispasmodics.Genitourinary Smooth Muscle Relaxants.Muscarinic Antagonists G04BD07 ACM1_HUMAN ACM2_HUMAN ACM3_HUMAN -0.073 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.073 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.073 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN #### Component 57 (Correlation 0.579): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 CC1C(N)CCC1 (freq: 4) 0.008 CC1CC(N)CC1 (freq: 7) # Non null, positive weight on side effects 0.944 hydroureter (freq: 1) 0.261 polyneuritis (freq: 3) 0.142 hemophilia (freq: 4) 0.142 bipolar.disorder (freq: 4) # High scoring drugs (substructures) 14.947 mecamylamine 4032 DB00657 Antihypertensive Agents.Ganglionic Blockers.Nicotinic Antagonists C02BB01 ACHA2_HUMAN 14.947 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN 14.947 indinavir 3706 DB00224 Anti-HIV Agents.HIV Protease Inhibitors J05AE02 Not Available 14.857 ramipril 5038 DB00178 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA05 ACET_HUMAN ACE_HUMAN 0.022 rocuronium 60696 DB00728 Neuromuscular Nondepolarizing Agents.Skeletal Muscle Relaxants M03AC09 ACHA2_HUMAN ACM2_HUMAN 0.022 vecuronium 39765 DB01339 Neuromuscular Nondepolarizing Agents.Nicotinic Antagonists M03AC03 Not Available 0.022 pancuronium 4675 DB01337 Neuromuscular Nondepolarizing Agents.Nicotinic Antagonists M03AC01 ACHA2_HUMAN 0.022 ETV 153941 DB00442 Antiviral Agents J05AF10 Not Available -0.068 ICL670 5493381 DB01609 Iron Chelating Agents Not Available Not Available -0.068 simvastatin 54454 DB00641 Anticholesteremic Agents.Antilipemic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA01 IL6_HUMAN ICAM1_HUMAN MMP3_HUMAN IL8_HUMAN BMP2_HUMAN CCL2_HUMAN MMP9_HUMAN VEGFA_HUMAN TNR5_HUMAN MK03_HUMAN HMDH_HUMAN CASP3_HUMAN RHOA_HUMAN RAC1_HUMAN TNFC_HUMAN PPARA_HUMAN CODA1_HUMAN O00157_HUMAN THRB_HUMAN ANGT_HUMAN TNFA_HUMAN IFNG_HUMAN ITB2_HUMAN PAI1_HUMAN CP3A3_HUMAN -0.068 pravastatin 4889 DB00175 Anticholesteremic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA03 MRP2_HUMAN HMDH_HUMAN PGT1_HUMAN ENK13_HUMAN RAC1_HUMAN SO1B1_HUMAN -0.068 lovastatin 3962 DB00227 Anticholesteremic Agents.Antineoplastic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA02 HMDH_HUMAN -0.068 mifepristone 4196 DB00834 Abortifacient Agents, Steroidal.Contraceptives, Oral, Synthetic.Contraceptives, Postcoital, Synthetic.Hormone Antagonists.Luteolytic Agents.Menstruation-Inducing Agents G03XB01 PRGR_HUMAN GCR_HUMAN -0.068 megestrol 19090 DB00351 Antineoplastic Agents, Hormonal.Contraceptives, Oral, Synthetic G03AC05.G03DB02.G03DB04.L02AB01 PRGR_HUMAN ESR1_HUMAN -0.068 cyproterone 3015 DB04839 Androgen Antagonists Not Available ANDR_HUMAN -0.068 ivermectin 6435110 DB00602 Anthelmintics.Antinematodal Agents.Antiprotozoal Agents P02CF01 Not Available -0.068 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.068 tegaserod 5487301 DB01079 Gastrointestinal Agents.Serotonin Agonists A03AE02 5HT1D_HUMAN 5HT4R_HUMAN 5HT1A_HUMAN SC6A4_HUMAN 5HT2B_HUMAN -0.068 tolazamide 5503 DB00839 Hypoglycemic Agents A10BB05 IRK1_HUMAN -0.068 gliclazide 3475 DB01120 Hypoglycemic Agents.Sulfonylureas A10BB09 IRK1_HUMAN ABCC8_HUMAN ALBU_HUMAN VEGFA_HUMAN -0.068 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available -0.068 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN -0.068 acetazolamide 1986 DB00819 Anticonvulsants.Carbonic Anhydrase Inhibitors.Diuretics S01EC01 CAH1_HUMAN AQP1_HUMAN CAH12_HUMAN CAH2_HUMAN CAH14_MOUSE -0.068 hydralazine 3637 DB01275 Antihypertensive Agents.Vasodilator Agents C02DB01.C02DB02 AOC3_HUMAN P4HA1_HUMAN -0.068 streptozotocin 5300 DB00428 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01AD04 Not Available -0.068 CCNU 3950 DB01206 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AD02 Not Available -0.068 BCNU 2578 DB00262 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AD01 GSHR_HUMAN -0.068 sulindac 5352 DB00605 Anti-Inflammatory Agents, Non-Steroidal.Antineoplastic Agents.Cyclooxygenase Inhibitors M01AB02 PDE2A_HUMAN PGH2_HUMAN RASH_HUMAN EGF_HUMAN ALBU_HUMAN MMP2_HUMAN ALDR_HUMAN PGH1_HUMAN MK03_HUMAN PPARD_HUMAN -0.068 biperiden 2381 DB00810 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists.Parasympatholytics N04AA02 ACHA2_HUMAN ACM1_HUMAN # High scoring drugs (side-effects) 30.188 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN 4.43 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN 4.43 ramipril 5038 DB00178 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA05 ACET_HUMAN ACE_HUMAN 4.43 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN 2.048 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN 2.048 tramadol 5523 DB00193 Analgesics.Analgesics, Opioid.Narcotics N02AX02 OPRM_HUMAN SC6A2_HUMAN 5HT2C_HUMAN OPRK_HUMAN SC6A4_HUMAN 2.048 ritonavir 5076 DB00503 Anti-HIV Agents.HIV Protease Inhibitors J05AE03 Not Available 2.048 topiramate 5514 DB00273 Anti-Obesity Agents.Anticonvulsants.Neuroprotective Agents N03AX11 GBRA1_HUMAN SCN1A_HUMAN CAH2_HUMAN CAH4_HUMAN GRIK1_HUMAN 2.048 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN 2.048 fludarabine 3367 DB01073 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BB05 DPOLA_HUMAN RIR1_HUMAN BCL2_HUMAN STAT1_HUMAN ADA_HUMAN 2.048 indinavir 3706 DB00224 Anti-HIV Agents.HIV Protease Inhibitors J05AE02 Not Available -0.066 ICL670 5493381 DB01609 Iron Chelating Agents Not Available Not Available -0.066 mifepristone 4196 DB00834 Abortifacient Agents, Steroidal.Contraceptives, Oral, Synthetic.Contraceptives, Postcoital, Synthetic.Hormone Antagonists.Luteolytic Agents.Menstruation-Inducing Agents G03XB01 PRGR_HUMAN GCR_HUMAN -0.066 pravastatin 4889 DB00175 Anticholesteremic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA03 MRP2_HUMAN HMDH_HUMAN PGT1_HUMAN ENK13_HUMAN RAC1_HUMAN SO1B1_HUMAN -0.066 cerivastatin 2676 DB00439 Anticholesteremic Agents.Antilipemic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA06 HMDH_HUMAN -0.066 lovastatin 3962 DB00227 Anticholesteremic Agents.Antineoplastic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA02 HMDH_HUMAN -0.066 simvastatin 54454 DB00641 Anticholesteremic Agents.Antilipemic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA01 IL6_HUMAN ICAM1_HUMAN MMP3_HUMAN IL8_HUMAN BMP2_HUMAN CCL2_HUMAN MMP9_HUMAN VEGFA_HUMAN TNR5_HUMAN MK03_HUMAN HMDH_HUMAN CASP3_HUMAN RHOA_HUMAN RAC1_HUMAN TNFC_HUMAN PPARA_HUMAN CODA1_HUMAN O00157_HUMAN THRB_HUMAN ANGT_HUMAN TNFA_HUMAN IFNG_HUMAN ITB2_HUMAN PAI1_HUMAN CP3A3_HUMAN -0.066 fluvastatin 3403 DB01095 Anticholesteremic Agents.Antioxidants.Free Radical Scavengers.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA04 HMDH_HUMAN -0.066 diclofenac 3032 DB00586 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) D11AX18.M01AB05.M02AA15.S01BC03 PGH1_HUMAN PGH2_HUMAN TTHY_HUMAN -0.066 methotrexate 4112 DB00563 Abortifacient Agents.Abortifacient Agents, Nonsteroidal.Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Folic Acid Antagonists.Immunosuppressive Agents.Nucleic Acid Synthesis Inhibitors L01BA01.L04AX03 DYR_HUMAN ALBU_HUMAN -0.066 sulfasalazine 5353980 DB00795 Anti-Infective Agents.Anti-Inflammatory Agents, Non-Steroidal.Antirheumatic Agents.Gastrointestinal Agents.Sulfonamides A07EC01 THIL_HUMAN XCT_HUMAN -0.066 tizanidine 5487 DB00697 Adrenergic alpha-Agonists.Analgesics.Anticonvulsants.Muscle Relaxants.Muscle Relaxants, Central.Parasympatholytics.Skeletal Muscle Relaxants M03BX02 ADA2A_HUMAN -0.066 bosentan 104865 DB00559 Antihypertensive Agents C02KX01 EDNRB_HUMAN EDNRA_HUMAN ABCBB_HUMAN -0.066 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN -0.066 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN -0.066 rabeprazole 5029 DB01129 Anti-Ulcer Agents.Enzyme Inhibitors A02BC04 ATP4B_HUMAN ATP4A_HUMAN -0.066 acamprosate 71158 DB00659 Alcohol Deterrents N07BB03 NMD3A_HUMAN MGR5_HUMAN MGR1_HUMAN MGR2_HUMAN MGR3_HUMAN -0.066 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.066 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.068 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.068 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.068 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.068 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.068 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.068 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.068 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.068 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.068 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.068 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.068 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.068 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.068 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.068 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.068 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.068 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.068 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.068 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.068 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.068 lactate 612 DB04398 Not Available Not Available Not Available -0.068 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.068 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.068 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.068 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.068 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.068 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.068 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.068 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.068 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN # Low scoring drugs (side-effects) -0.066 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.066 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.066 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.066 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.066 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.066 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.066 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.066 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.066 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.066 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.066 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.066 lactate 612 DB04398 Not Available Not Available Not Available -0.066 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.066 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.066 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.066 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.066 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.066 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.066 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.066 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.066 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.066 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.066 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.066 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.066 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.066 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.066 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.066 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.066 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN #### Component 28 (Correlation 0.577): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 0.707 >= 1 Gd (freq: 5) 0.707 >= 1 Na (freq: 5) # Non null, positive weight on side effects 0.577 phantom.limb.pain (freq: 1) 0.577 incomplete.right.bundle.branch.block (freq: 1) 0.577 trifascicular.block (freq: 1) # High scoring drugs (substructures) 18.783 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available 9.338 sodium bicarbonate 8953 DB01390 Antidiarrheals Not Available Not Available 9.338 NaCl 5234 Not Available Not Available Not Available Not Available 9.338 Gd-EOB-DTPA 450096 Not Available Not Available Not Available Not Available 9.338 gold sodium thiomalate 11954225 Not Available Not Available Not Available Not Available 9.338 gadoversetamide 444013 DB00538 Contrast Agents.Contrast Media V08CA06 Not Available 9.338 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available 9.338 gadoteridol 60714 DB00597 Contrast Agents.Contrast Media V08CA04 Not Available 9.338 sodium acetate 22507 Not Available Not Available Not Available Not Available -0.106 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN -0.106 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.106 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN -0.106 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available -0.106 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN -0.106 prazosin 4893 DB00457 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Antihypertensive Agents C02CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN -0.106 pantoprazole 4679 DB00213 Anti-Ulcer Agents.Proton-pump Inhibitors A02BC02 AT1A1_HUMAN AT12A_HUMAN ATP4A_HUMAN -0.106 omeprazole 4594 DB00338 Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC01.A02BC05 ATP4A_HUMAN -0.106 terconazole 5404 DB00251 Antifungal Agents.Antifungals G01AG02 CP51A_HUMAN -0.106 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.106 ads 5462337 DB01250 Anti-Inflammatory Agents, Non-Steroidal.Gastrointestinal Agents A07EC03 Not Available -0.106 erlotinib 176870 DB00530 Protein Kinase Inhibitors L01XE03 EGFR_HUMAN -0.106 dofetilide 71329 DB00204 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Potassium Channel Blockers C01BD04 KCNK2_HUMAN KCNH2_HUMAN IRK12_HUMAN -0.106 topotecan 5515 DB01030 Antineoplastic Agents.Enzyme Inhibitors L01XX17 TOP1M_HUMAN TOP1_HUMAN ABCG2_HUMAN -0.106 terazosin 5401 DB01162 Adrenergic alpha-Antagonists.Antineoplastic Agents.Platelet Aggregation Inhibitors G04CA03 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN -0.106 ketoconazole 3823 DB01026 Antifungal Agents.Antifungals D01AC08.G01AF11.J02AB02 CP51A_HUMAN -0.106 irinotecan 3750 DB00762 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Enzyme Inhibitors.Parasympathomimetics.Prodrugs.Radiation-Sensitizing Agents L01XX19 TOP1M_HUMAN TOP1_HUMAN -0.106 indomethacin 3715 DB00328 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cardiovascular Agents.Cyclooxygenase Inhibitors.Gout Suppressants.Nonsteroidal Antiinflammatory Agents (NSAIDs).Tocolytic Agents C01EB03.M01AB01 PGH1_HUMAN PGH2_HUMAN -0.106 doxazosin 3157 DB00590 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Anticholesteremic Agents.Antihypertensive Agents.Vasodilator Agents C02CA04 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN -0.106 cinoxacin 2762 DB00827 Anti-Infective Agents J01MB06 Not Available # High scoring drugs (side-effects) 51.556 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available -0.058 5-aminosalicylic acid 4075 DB00244 Anti-Inflammatory Agents, Non-Steroidal A07EC02 PGH1_HUMAN PGH2_HUMAN -0.058 bupropion 444 DB01156 Antidepressive Agents.Antidepressive Agents, Second-Generation.Dopamine Uptake Inhibitors N07BA02 SC6A3_HUMAN SC6A2_HUMAN -0.058 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.058 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN -0.058 gefitinib 123631 DB00317 Antineoplastic Agents.Protein Kinase Inhibitors L01XE02 EGFR_HUMAN -0.058 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN -0.058 anagrelide 2182 DB00261 Antithrombotic Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors L01XX35 PDE3A_HUMAN -0.058 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.058 oxaliplatin 4609 DB00526 Antineoplastic Agents L01XA03 Not Available -0.058 rapamycin 5040 DB00877 Anti-Bacterial Agents.Antibiotics, Antineoplastic.Antifungal Agents.Antifungals.Immunosuppressive Agents L04AA10 FKB1A_HUMAN -0.058 benazepril 2311 DB00542 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA07 ACET_HUMAN ACE_HUMAN -0.058 leflunomide 3899 DB01097 Adjuvants.Anti-inflammatory Agents.Antineoplastic Agents.Antiparasitic Agents.Antirheumatic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents L04AA13 PYRD_HUMAN LOX5_HUMAN -0.058 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.058 ads 5462337 DB01250 Anti-Inflammatory Agents, Non-Steroidal.Gastrointestinal Agents A07EC03 Not Available -0.058 nilutamide 4493 DB00665 Androgen Antagonists.Antineoplastic Agents L02BB02 ADA1A_HUMAN ANDR_HUMAN -0.058 erlotinib 176870 DB00530 Protein Kinase Inhibitors L01XE03 EGFR_HUMAN -0.058 topotecan 5515 DB01030 Antineoplastic Agents.Enzyme Inhibitors L01XX17 TOP1M_HUMAN TOP1_HUMAN ABCG2_HUMAN -0.058 bicalutamide 2375 DB01128 Androgen Antagonists.Antineoplastic Agents L02BB03 ANDR_HUMAN IL6_HUMAN ESR2_HUMAN -0.058 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN -0.058 omeprazole 4594 DB00338 Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC01.A02BC05 ATP4A_HUMAN -0.058 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.058 indomethacin 3715 DB00328 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cardiovascular Agents.Cyclooxygenase Inhibitors.Gout Suppressants.Nonsteroidal Antiinflammatory Agents (NSAIDs).Tocolytic Agents C01EB03.M01AB01 PGH1_HUMAN PGH2_HUMAN -0.058 Bax 216239 DB00398 Anticancer Agents.Antineoplastic Agents.Protein Kinase Inhibitors L01XE05 BRAF1_HUMAN FLT3_HUMAN RAF1_HUMAN VGFR3_HUMAN PGFRB_HUMAN KIT_HUMAN VGFR2_HUMAN -0.058 lithium 28112 DB01356 Not Available D11AX04.N05AN01 IMPA2_HUMAN IMPA1_HUMAN CTNB1_HUMAN GSK3B_HUMAN INPP_HUMAN -0.058 gentamicin 3467 DB00798 Anti-Bacterial Agents.Protein Synthesis Inhibitors D06AX07.J01GB03.S01AA11.S02AA14.S03AA06 LRP2_HUMAN -0.058 memantine 4054 DB01043 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agents.Excitatory Amino Acid Antagonists N06DX01 NMD3A_HUMAN NMDE1_HUMAN NMDE2_HUMAN -0.058 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN -0.058 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.106 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.106 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.106 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.106 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.106 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.106 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.106 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.106 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.106 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.106 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.106 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.106 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.106 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.106 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.106 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.106 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.106 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.106 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.106 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.106 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.106 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.106 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.106 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.106 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.106 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.106 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.106 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.106 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.106 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN # Low scoring drugs (side-effects) -0.058 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.058 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.058 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.058 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.058 N-0437 57537 Not Available Not Available Not Available Not Available -0.058 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.058 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.058 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.058 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.058 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.058 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.058 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.058 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.058 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.058 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.058 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.058 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.058 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.058 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.058 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.058 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.058 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.058 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.058 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.058 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.058 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.058 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.058 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN -0.058 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN #### Component 91 (Correlation 0.575): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 4 hetero-aromatic rings (freq: 6) 0.008 >= 3 hetero-aromatic rings (freq: 36) # Non null, positive weight on side effects 0.705 lung.abscess (freq: 1) 0.705 tinea.cruris (freq: 1) 0.079 febrile.seizures (freq: 2) # High scoring drugs (substructures) 12.156 bleomycin 72467 DB00290 Antibiotics, Antineoplastic.Antimetabolites L01DC01 DNL3_HUMAN DNL1_HUMAN 12.156 verteporfin 5362420 DB00460 Antineoplastic Agents.Antineovascularisation Agents.Photosensitizing Agents S01LA01 Not Available 12.156 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN 12.156 imiquimod 57469 DB00724 Adjuvants, Immunologic.Antineoplastic Agents.Antiviral Agents.Interferon Inducers D06BB10 TLR7_HUMAN 12.156 azathioprine 2265 DB00993 Antimetabolites.Antimetabolites, Antineoplastic.Antirheumatic Agents.Immunosuppressive Agents L04AX01 AMPD3_HUMAN HPRT_HUMAN PUR1_HUMAN IMDH1_HUMAN IMDH2_HUMAN GUAA_HUMAN GMPR1_HUMAN GMPR2_HUMAN PUR8_HUMAN B1AQM5_HUMAN AMPD1_HUMAN AMPD2_HUMAN 12.156 telmisartan 65999 DB00966 Angiotensin II Type 1 Receptor Blockers.Angiotensin-converting Enzyme Inhibitors C09CA07 AGTR1_HUMAN -0.044 nelarabine 96312 DB01280 Antineoplastic Agents L01BB07 Not Available -0.044 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.044 amsacrine 2179 DB00276 Antineoplastic Agents.Intercalating Agents L01XX01 TOP2A_HUMAN KCNH2_HUMAN -0.044 prazosin 4893 DB00457 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Antihypertensive Agents C02CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN -0.044 methotrexate 4112 DB00563 Abortifacient Agents.Abortifacient Agents, Nonsteroidal.Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Folic Acid Antagonists.Immunosuppressive Agents.Nucleic Acid Synthesis Inhibitors L01BA01.L04AX03 DYR_HUMAN ALBU_HUMAN -0.044 abacavir 1971 DB01048 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF06 Not Available -0.044 triamterene 5546 DB00384 Diuretics.Potassium-sparing Diuretics C03DB02 SCNNG_HUMAN SCNNA_HUMAN SCNNB_HUMAN SCNND_HUMAN -0.044 fludarabine 3367 DB01073 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BB05 DPOLA_HUMAN RIR1_HUMAN BCL2_HUMAN STAT1_HUMAN ADA_HUMAN -0.044 adenosine 191 DB00640 Analgesics.Anti-Arrhythmia Agents.Antiarrhythmic Agents.Cardiac drugs.Vasodilator Agents C01EB10 ADCY1_HUMAN TNFA_HUMAN AA3R_HUMAN -0.044 CFB 119182 DB00631 Antimetabolites.Antineoplastic Agents.Purine analogues L01BB06 DPOLA_HUMAN RIR1_HUMAN -0.044 2-chlorodeoxyadenosine 1546 DB00242 Antineoplastic Agents.Immunosuppressive Agents L01BB04 PNPH_HUMAN ADA_HUMAN -0.044 TDF 5481350 DB00300 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF07 Not Available -0.044 adefovir dipivoxil 60871 DB00718 Antiviral Agents.Reverse Transcriptase Inhibitors J05AF08 Not Available -0.044 famciclovir 3324 DB00426 Antiviral Agents.Nucleosides and Nucleotides.Prodrugs J05AB09.S01AD07 Not Available -0.044 dipyridamole 3108 DB00975 Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Vasodilator Agents B01AC07.C01DX20 PDE10_HUMAN PDE5A_HUMAN MDR1_HUMAN PDE4A_HUMAN ADA_HUMAN -0.044 pantoprazole 4679 DB00213 Anti-Ulcer Agents.Proton-pump Inhibitors A02BC02 AT1A1_HUMAN AT12A_HUMAN ATP4A_HUMAN -0.044 omeprazole 4594 DB00338 Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC01.A02BC05 ATP4A_HUMAN -0.044 rabeprazole 5029 DB01129 Anti-Ulcer Agents.Enzyme Inhibitors A02BC04 ATP4B_HUMAN ATP4A_HUMAN -0.044 lansoprazole 3883 DB00448 Anti-Infective Agents.Anti-Infectives.Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC03 ATP4A_HUMAN -0.044 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.044 candesartan 2541 DB00796 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA06 AGTR1_HUMAN -0.044 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.044 delavirdine 5625 DB00705 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG02 Not Available # High scoring drugs (side-effects) 22.616 imiquimod 57469 DB00724 Adjuvants, Immunologic.Antineoplastic Agents.Antiviral Agents.Interferon Inducers D06BB10 TLR7_HUMAN 20.955 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN 1.61 nitric oxide 145068 DB00435 Bronchodilator Agents.Endothelium-Dependent Relaxing Factors.Free Radical Scavengers R07AX01 ANPRA_HUMAN -0.051 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available -0.051 dasatinib 3062316 DB01254 Protein Kinase Inhibitors L01XE06 STA5B_HUMAN ABL1_HUMAN ABL2_HUMAN SRC_HUMAN FYN_HUMAN LCK_HUMAN YES_HUMAN KIT_HUMAN PGFRB_HUMAN EPHA2_HUMAN -0.051 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN -0.051 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.051 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN -0.051 retinoic acid 5538 DB00755 Antineoplastic Agents.Cell Stimulants and Proliferants.Keratolytic Agents D10AD01.D10AD04.D10AD51.D10BA01.L01XX14.L01XX22 RARG1_HUMAN RXRB_HUMAN AL1A1_HUMAN RARG2_HUMAN RAI3_HUMAN RXRG_HUMAN DAX1_HUMAN AL1A2_HUMAN TIG1_HUMAN -0.051 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN -0.051 capecitabine 60953 DB01101 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Prodrugs L01BC06 TYSY_HUMAN DPYD_HUMAN -0.051 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN -0.051 delavirdine 5625 DB00705 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG02 Not Available -0.051 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN -0.051 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN -0.051 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.051 fluvoxamine 3404 DB00176 Anti-anxiety Agents.Antidepressive Agents.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB08 SC6A4_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN -0.051 acamprosate 71158 DB00659 Alcohol Deterrents N07BB03 NMD3A_HUMAN MGR5_HUMAN MGR1_HUMAN MGR2_HUMAN MGR3_HUMAN -0.051 selegiline 5195 DB01037 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopaminergics.Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD01 AOFB_HUMAN -0.051 paricalcitol 5281104 DB00910 Not Available A11CC07 VDR_HUMAN -0.051 quetiapine 5002 DB01224 Antipsychotic Agents.Antipsychotics N05AH04 5HT2A_HUMAN 5HT2C_HUMAN DRD2_HUMAN 5HT2B_HUMAN 5HT1A_HUMAN DRD1_HUMAN ADA1B_HUMAN HRH1_HUMAN -0.051 sumatriptan 5358 DB00669 Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC01 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT2B_HUMAN -0.051 gemifloxacin 72938 DB01155 Anti-Bacterial Agents J01MA15 Not Available -0.051 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.051 imatinib 5291 DB00619 Antineoplastic Agents.Protein Kinase Inhibitors L01XE01 ABCG2_HUMAN PGFRB_HUMAN ABL1_HUMAN KIT_HUMAN O43519_HUMAN NTRK1_HUMAN CSF1R_HUMAN MDR1_HUMAN PGFRA_HUMAN DDR1_HUMAN -0.051 ursodeoxycholic acid 5645 DB01586 Cholagogues and Choleretics A05AA02 AK1C2_HUMAN -0.051 mitoxantrone 4212 DB01204 Analgesics.Antineoplastic Agents L01DB07 TOP2A_HUMAN ABCG2_HUMAN -0.051 cidofovir 60613 DB00369 Anti-HIV Agents.Antineoplastic Agents.Antiviral Agents.Radiation-Sensitizing Agents J05AB12 Not Available -0.051 carvedilol 2585 DB01136 Adrenergic Agents.Adrenergic alpha-Antagonists.Adrenergic beta-Antagonists.Antihypertensive Agents.Vasodilator Agents C07AG02 VCAM1_HUMAN ADA1A_HUMAN ADRB1_HUMAN NDUC2_HUMAN ADRB2_HUMAN MDR1_HUMAN VEGFA_HUMAN ANFB_HUMAN CXA1_HUMAN KCNH2_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.084 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.084 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.084 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.084 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.084 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.084 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.084 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.084 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available -0.084 minoxidil 4201 DB00350 Antihypertensive Agents.Vasodilator Agents C02DC01.D11AX01 IRK1_HUMAN PGH1_HUMAN PLOD1_HUMAN -0.084 penciclovir 4725 DB00299 Antiviral Agents D06BB06.J05AB13 Not Available -0.084 pentoxifylline 4740 DB00806 Free Radical Scavengers.Hematologic Agents.Hemorrheologic Agents.Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Radiation-Protective Agents.Vasodilator Agents C04AD03 PDE4B_HUMAN PDE4A_HUMAN 5NTD_HUMAN PDE5A_HUMAN -0.084 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.084 Tadenan 12620 DB00632 Antiviral Agents.Dermatologicals D06BB11 Not Available -0.084 choline theophyllinate 20585 DB01303 Bronchodilator Agents R03DA02 Not Available -0.084 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -0.084 FTC 60877 DB00879 Anti-HIV Agents.Antiviral Agents J05AF09 Not Available -0.084 betahistine 2366 Not Available Not Available Not Available Not Available -0.084 amrinone 3698 DB01427 Calcium Channel Blockers.Cardiotonic Agents.Phosphodiesterase Inhibitors.Vasodilator Agents C01CE01 PDE4B_HUMAN TNFA_HUMAN PDE3A_HUMAN -0.084 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.084 thymidine 1134 DB01265 Antiviral Agents.Reverse Transcriptase Inhibitors J05AF11 Not Available -0.084 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.084 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.084 gemcitabine 3461 DB00441 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents.Radiation-Sensitizing Agents L01BC05 RIR1_HUMAN KCY_HUMAN TYSY_HUMAN -0.084 oseltamivir 4603 DB00198 Antiviral Agents.Enzyme Inhibitors J05AH02 NEUR1_HUMAN -0.084 stavudine 5155 DB00649 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF04 Not Available -0.084 valacyclovir 5647 DB00577 Antiviral Agents.Prodrugs J05AB11 Not Available -0.084 ethylenediaminetetraacetic acid 6049 DB00974 Anticoagulants.Chelating Agents.Food Additives V03AB03 Not Available -0.084 trifluorothymidine 6256 DB00432 Antimetabolites.Antiviral Agents S01AD02 TYSY_HUMAN -0.084 dexrazoxane 30623 DB00380 Antineoplastic Agents.Cardiovascular Agents.Chelating Agents.Immunosuppressive Agents V03AF02 TOP2A_HUMAN # Low scoring drugs (side-effects) -0.051 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.051 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.051 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.051 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.051 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.051 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.051 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.051 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.051 lactate 612 DB04398 Not Available Not Available Not Available -0.051 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.051 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.051 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.051 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.051 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.051 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.051 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.051 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.051 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.051 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.051 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.051 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.051 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.051 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.051 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.051 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.051 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.051 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available -0.051 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.051 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN #### Component 83 (Correlation 0.563): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 C(-C)(-H)(=O) (freq: 5) 0.004 C(-H)(=O) (freq: 9) 0.004 O(:C)(:C) (freq: 9) # Non null, positive weight on side effects 0.5 intertrigo (freq: 2) 0.5 thrombophilia (freq: 2) 0.5 ASYMPTOMATIC.HYPERURICEMIA (freq: 2) 0.5 Narcolepsy (freq: 2) # High scoring drugs (substructures) 13.36 prazosin 4893 DB00457 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Antihypertensive Agents C02CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN 13.36 8-methoxypsoralen 4114 DB00553 Antineoplastic Agents.Cross-Linking Reagents.Photosensitizing Agents.Pigmenting Agents D05AD02.D05BA02 CP2A6_HUMAN 13.36 furosemide 3440 DB00695 Diuretics.Sodium Potassium Chloride Symporter Inhibitors C03CA01 S12A1_HUMAN AT1A1_HUMAN 13.36 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available 13.32 streptomycin 5297 DB01082 Aminoglycosides.Anti-Bacterial Agents.Protein Synthesis Inhibitors A07AA04.J01GA01.S01AA15 Not Available -0.036 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.036 leucovorin 143 DB00650 Antianemic Agents.Antidote (to folic acid antagonists).Antineoplastic Adjuncts.Vitamin B Complex.Vitamins/minerals V03AF03 TYSY_HUMAN -0.036 formoterol 3410 DB00983 Adrenergic beta-Agonists.Bronchodilator Agents.Sympathomimetic R03AC13 ADRB2_HUMAN -0.036 orlistat 4599 DB01083 Anti-Obesity Agents.Enzyme Inhibitors A08AB01 LIPP_HUMAN LIPL_HUMAN FAS_HUMAN -0.036 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN -0.036 oxaprozin 4614 DB00991 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AE12 PGH2_HUMAN -0.036 dantrolene 2951 DB01219 Muscle Relaxants, Central M03CA01 RYR1_HUMAN ALBU_HUMAN -0.036 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available -0.036 ranitidine 5039 DB00863 Anti-Ulcer Agents.Histamine H2 Antagonists A02BA02.A02BA07 HRH2_HUMAN -0.076 zafirlukast 5717 DB00549 Anti-Asthmatic Agents.Leukotriene Antagonists R03DC01 CLTR1_HUMAN -0.076 letrozole 3902 DB01006 Antineoplastic Agents.Aromatase Inhibitors L02BG04 ESR1_HUMAN ERBB2_HUMAN CP19A_HUMAN -0.076 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.076 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN -0.076 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available -0.076 olmesartan medoxomil 130881 DB00275 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA08 AGTR1_HUMAN -0.076 irbesartan 3749 DB01029 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA04 AGTR1_HUMAN ANGT_HUMAN JUN_HUMAN -0.076 rifabutin 5361912 DB00615 Anti-Bacterial Agents.Antibiotics, Antitubercular J04AB04 HS90A_HUMAN ENPL_HUMAN -0.076 pemetrexed 60843 DB00642 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Enzyme Inhibitors.Folic Acid Antagonists L01BA04 TYSY_HUMAN DYR_HUMAN O14659_HUMAN PUR2_HUMAN -0.076 rifapentine 6323497 DB01201 Antibiotics, Antitubercular.Antimycobacterials.Leprostatic Agents J04AB05 Not Available -0.076 rifampicin 5381226 DB01045 Antibiotics.Antibiotics, Antitubercular.Antituberculosis Agents.Enzyme Inhibitors.Leprostatic Agents.Nucleic Acid Synthesis Inhibitors J04AB02 MDR1_HUMAN PXR_HUMAN -0.076 N-trifluoroacetyladriamycin-14-valerate 41744 DB00385 Antineoplastic Agents L01DB09 TOP2A_HUMAN -0.076 idarubicin 3685 DB01177 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB06 TOP2A_HUMAN -0.076 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.076 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN # High scoring drugs (side-effects) 20.988 furosemide 3440 DB00695 Diuretics.Sodium Potassium Chloride Symporter Inhibitors C03CA01 S12A1_HUMAN AT1A1_HUMAN 10.447 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN 10.447 capecitabine 60953 DB01101 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Prodrugs L01BC06 TYSY_HUMAN DPYD_HUMAN 10.447 prazosin 4893 DB00457 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Antihypertensive Agents C02CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN 10.447 didanosine 3043 DB00900 Anti-HIV Agents.Antimetabolites.Reverse Transcriptase Inhibitors J05AF02 Not Available 10.447 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available 10.447 heparin 772 DB01109 Anticoagulants.Fibrinolytic Agents.Heparins B01AB01.B01AB05.C05BA01.C05BA03.S01XA09.S01XA14 ANT3_HUMAN THRB_HUMAN FA10_HUMAN LYAM3_HUMAN HPSE_HUMAN FA9_HUMAN -0.095 acitretin 41317 DB00459 Keratolytic Agents D05BB02 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN RXRG_HUMAN RXRA_HUMAN ALBU_HUMAN -0.095 fluvoxamine 3404 DB00176 Anti-anxiety Agents.Antidepressive Agents.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB08 SC6A4_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN -0.095 naproxen 1302 DB00788 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Gout Suppressants G02CC02.M01AE02.M02AA12 PGH1_HUMAN PGH2_HUMAN -0.095 mycophenolic acid 508230 DB01024 Antibiotics, Antineoplastic.Enzyme Inhibitors L04AA06 IMDH2_HUMAN IMDH1_HUMAN IMDH2_CRIGR -0.095 citalopram 2771 DB00215 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB04.N06AB10 SC6A4_HUMAN -0.095 DR7 148192 DB01072 Anti-HIV Agents.HIV Protease Inhibitors.Protease Inhibitors J05AE08 MDR1_HUMAN -0.095 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN -0.095 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.095 ritonavir 5076 DB00503 Anti-HIV Agents.HIV Protease Inhibitors J05AE03 Not Available -0.095 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN -0.095 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.095 celecoxib 2662 DB00482 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors L01XX33.M01AH01 PGH2_HUMAN PDPK1_HUMAN -0.095 lansoprazole 3883 DB00448 Anti-Infective Agents.Anti-Infectives.Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC03 ATP4A_HUMAN -0.095 atorvastatin 2250 DB01076 Anticholesteremic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA05 PON1_HUMAN CD40L_HUMAN PPARG_HUMAN RHOA_HUMAN PPARA_HUMAN CODA1_HUMAN MCM7_HUMAN MCM6_HUMAN HMDH_HUMAN ANGT_HUMAN TNFA_HUMAN CRP_HUMAN APOB_HUMAN PAI1_HUMAN CP3A3_HUMAN CCL2_HUMAN VEGFA_HUMAN -0.095 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN -0.095 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN -0.095 5-aminosalicylic acid 4075 DB00244 Anti-Inflammatory Agents, Non-Steroidal A07EC02 PGH1_HUMAN PGH2_HUMAN -0.095 doxazosin 3157 DB00590 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Anticholesteremic Agents.Antihypertensive Agents.Vasodilator Agents C02CA04 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN -0.095 octreotide 54374 DB00104 Anabolic Agents.Antineoplastic Agents, Hormonal.Gastrointestinal Agents.Hormone Replacement Agents H01CB02 SSR1_HUMAN SSR5_HUMAN NK2R_HUMAN -0.095 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.095 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN -0.095 irbesartan 3749 DB01029 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA04 AGTR1_HUMAN ANGT_HUMAN JUN_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.076 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.076 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.076 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.076 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.076 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.076 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.076 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.076 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.076 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.076 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.076 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.076 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.076 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.076 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.076 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.076 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.076 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.076 enflurane 3226 DB00228 Anesthetics, Inhalation.General Anesthetics N01AB04 AT2C1_HUMAN NU1M_HUMAN GLRA1_HUMAN GRIA1_HUMAN GBRA1_HUMAN KCNA1_HUMAN ATPD_HUMAN KCMA1_HUMAN -0.076 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.076 5-fluorocytosine 3366 DB01099 Antifungal Agents.Antifungals.Antimetabolites D01AE21.J02AX01 DNMT1_HUMAN -0.076 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG -0.076 halothane 3562 DB01159 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB01 OPSD_HUMAN IRK6_HUMAN IRK3_HUMAN GBG2_HUMAN NPSR1_HUMAN GRIA1_HUMAN GBRA1_HUMAN GLRA1_HUMAN Q5SQR9_HUMAN AT2C1_HUMAN NU1M_HUMAN KCNN4_HUMAN ATPD_HUMAN ALBU_HUMAN -0.076 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN -0.076 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available -0.076 nitrogen mustard 4033 DB00888 Alkylating Agents.Antineoplastic Agents, Alkylating.Chemical Warfare Agents.Irritants D08AX04.L01AA05 Not Available -0.076 metformin 4091 DB00331 Hypoglycemic Agents A10BA02 AAKB1_HUMAN -0.076 methazolamide 4100 DB00703 Carbonic Anhydrase Inhibitors.Diuretics S01EC05 CAH1_HUMAN -0.076 methenamine 4101 Not Available Not Available Not Available Not Available -0.076 minoxidil 4201 DB00350 Antihypertensive Agents.Vasodilator Agents C02DC01.D11AX01 IRK1_HUMAN PGH1_HUMAN PLOD1_HUMAN # Low scoring drugs (side-effects) -0.095 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.095 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.095 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.095 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.095 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.095 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.095 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.095 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.095 lactate 612 DB04398 Not Available Not Available Not Available -0.095 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.095 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.095 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.095 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.095 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.095 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.095 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.095 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.095 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.095 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.095 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.095 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.095 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.095 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.095 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.095 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.095 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.095 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available -0.095 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.095 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN #### Component 60 (Correlation 0.561): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 0.577 >= 2 saturated or aromatic heteroatom-containing ring size 3 (freq: 1) 0.577 >= 2 saturated or aromatic nitrogen-containing ring size 3 (freq: 1) 0.577 >= 2 any ring size 3 (freq: 1) # Non null, positive weight on side effects 0.935 lymphocytic.leukemia (freq: 4) 0.298 Septicemia (freq: 9) 0.175 meningismus (freq: 11) 0.081 myelodysplastic.syndrome (freq: 13) # High scoring drugs (substructures) 51.556 thiotepa 5453 DB04572 Not Available Not Available Not Available -0.058 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN -0.058 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN -0.058 iloprost 5311181 DB01088 Antihypertensive Agents B01AC11 PE2R2_HUMAN PI2R_HUMAN TPA_HUMAN PDE4A_HUMAN -0.058 granisetron 3510 DB00889 Antiemetics.Serotonin Antagonists A04AA02 5HT3R_HUMAN 5HT6R_HUMAN -0.058 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.058 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN -0.058 mecamylamine 4032 DB00657 Antihypertensive Agents.Ganglionic Blockers.Nicotinic Antagonists C02BB01 ACHA2_HUMAN -0.058 indinavir 3706 DB00224 Anti-HIV Agents.HIV Protease Inhibitors J05AE02 Not Available -0.058 rocuronium 60696 DB00728 Neuromuscular Nondepolarizing Agents.Skeletal Muscle Relaxants M03AC09 ACHA2_HUMAN ACM2_HUMAN -0.058 vecuronium 39765 DB01339 Neuromuscular Nondepolarizing Agents.Nicotinic Antagonists M03AC03 Not Available -0.058 pancuronium 4675 DB01337 Neuromuscular Nondepolarizing Agents.Nicotinic Antagonists M03AC01 ACHA2_HUMAN -0.058 ETV 153941 DB00442 Antiviral Agents J05AF10 Not Available -0.058 mifepristone 4196 DB00834 Abortifacient Agents, Steroidal.Contraceptives, Oral, Synthetic.Contraceptives, Postcoital, Synthetic.Hormone Antagonists.Luteolytic Agents.Menstruation-Inducing Agents G03XB01 PRGR_HUMAN GCR_HUMAN -0.058 erlotinib 176870 DB00530 Protein Kinase Inhibitors L01XE03 EGFR_HUMAN -0.058 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available -0.058 danazol 2949 DB01406 Estrogen Antagonists G03XA01 ESR1_HUMAN GNRHR_HUMAN GNRR2_HUMAN SHBG_HUMAN CCL2_HUMAN -0.058 Implanon 40976 DB00294 Contraceptive Agents, Female.Contraceptives G03AC08 ESR1_HUMAN PRGR_HUMAN -0.058 levonorgestrel 4542 DB00367 Contraceptive Agents, Female.Contraceptives.Contraceptives, Oral, Synthetic G02BA03.G03AC03 PRGR_HUMAN ESR1_HUMAN -0.058 norethisterone 4536 DB00717 Contraceptives, Oral, Synthetic.Progestins G03AC01 PRGR_HUMAN SHBG_HUMAN -0.058 estrogen 3285 DB00977 Estrogens G03CA01 ESR1_HUMAN PXR_HUMAN -0.058 tazarotene 5381 DB00799 Dermatologic Agents.Keratolytic Agents.Prodrugs.Teratogens D05AX05 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN -0.058 terbinafine 5402 DB00857 Allylamines.Antifungal Agents.Antifungals.Enzyme Inhibitors.Trypanocidal Agents D01AE15.D01BA02 ERG1_HUMAN -0.058 methohexital 9034 DB00474 Anesthetics.Anesthetics, Intravenous.Barbiturates N01AF01.N05CA15 GBRA1_HUMAN -0.058 selegiline 5195 DB01037 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopaminergics.Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD01 AOFB_HUMAN -0.058 oxybutynin 4634 DB01062 Anticholinergic Agents.Antispasmodics.Genitourinary Smooth Muscle Relaxants.Muscarinic Antagonists.Parasympatholytics G04BD04 ACM1_HUMAN ACM2_HUMAN ACM3_HUMAN -0.058 ramipril 5038 DB00178 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA05 ACET_HUMAN ACE_HUMAN -0.058 ICL670 5493381 DB01609 Iron Chelating Agents Not Available Not Available -0.058 simvastatin 54454 DB00641 Anticholesteremic Agents.Antilipemic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA01 IL6_HUMAN ICAM1_HUMAN MMP3_HUMAN IL8_HUMAN BMP2_HUMAN CCL2_HUMAN MMP9_HUMAN VEGFA_HUMAN TNR5_HUMAN MK03_HUMAN HMDH_HUMAN CASP3_HUMAN RHOA_HUMAN RAC1_HUMAN TNFC_HUMAN PPARA_HUMAN CODA1_HUMAN O00157_HUMAN THRB_HUMAN ANGT_HUMAN TNFA_HUMAN IFNG_HUMAN ITB2_HUMAN PAI1_HUMAN CP3A3_HUMAN # High scoring drugs (side-effects) 19.057 thiotepa 5453 DB04572 Not Available Not Available Not Available 17.479 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN 13.832 clomiphene citrate 2800 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN 13.832 cyclophosphamide 2907 DB00531 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Antirheumatic Agents.Immunosuppressive Agents.Mutagens.Myeloablative Agonists L01AA01.L01DB07 Not Available 3.525 2-chlorodeoxyadenosine 1546 DB00242 Antineoplastic Agents.Immunosuppressive Agents L01BB04 PNPH_HUMAN ADA_HUMAN 3.525 idarubicin 3685 DB01177 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB06 TOP2A_HUMAN 2.85 retinoic acid 5538 DB00755 Antineoplastic Agents.Cell Stimulants and Proliferants.Keratolytic Agents D10AD01.D10AD04.D10AD51.D10BA01.L01XX14.L01XX22 RARG1_HUMAN RXRB_HUMAN AL1A1_HUMAN RARG2_HUMAN RAI3_HUMAN RXRG_HUMAN DAX1_HUMAN AL1A2_HUMAN TIG1_HUMAN 2.85 ketoprofen 3825 DB01009 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors M01AE03.M01AE17.M02AA10 PGH1_HUMAN PGH2_HUMAN O95742_HUMAN ALBU_HUMAN IL8_HUMAN 2.85 tacrolimus 5372 DB00864 Immunosuppressive Agents D11AX14.L04AA05 FKB1A_HUMAN 2.85 cyclosporine 2909 DB00091 Antifungal Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Immunomodulatory Agents.Immunosuppressive Agents L04AA01 CAMLG_HUMAN PPIA_HUMAN MDR1_HUMAN CANB2_HUMAN 2.85 ertapenem 150610 DB00303 Anti-Bacterial Agents.Antibacterial Agents J01DH03 Not Available 2.13 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available 1.456 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN 1.456 bupivacaine 2474 DB00297 Anesthetics, Local N01BB01.N01BB10 SC10A_HUMAN PE2R1_HUMAN 1.456 ropivacaine 71273 DB00296 Anesthetics.Anesthetics, Local.Local Anesthetics N01BB09 SC10A_HUMAN 1.456 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN 1.456 lidocaine 3676 DB00281 Anesthetics.Anesthetics, Local.Anti-Arrhythmia Agents.Antiarrhythmic Agents A01AD11.C01BB01.C05AD01.D04AB01.N01BB02.R02AD02.S01HA07.S02DA01 SCN5A_HUMAN SC10A_HUMAN EGFR_HUMAN SCN9A_HUMAN 1.456 DCF 4739 DB00552 Antibiotics.Antineoplastic Agents.Enzyme Inhibitors.Immunosuppressive Agents L01XX08 ADA_HUMAN 1.456 mepivacaine 4062 DB00961 Anesthetics, Local N01BB03 SC10A_HUMAN 1.456 procaine 4914 DB00721 Anesthetics.Anesthetics, Local.Local Anesthetics C01BA02.C05AD05.D04AB03.J01CE09.N01BA02.N01BA04.S01HA02.S01HA05 SC10A_HUMAN NMD3A_HUMAN ACH10_HUMAN 5HT3R_HUMAN SC6A3_HUMAN 1.456 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN 0.552 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN 0.552 fludarabine 3367 DB01073 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BB05 DPOLA_HUMAN RIR1_HUMAN BCL2_HUMAN STAT1_HUMAN ADA_HUMAN 0.552 sulfasalazine 5353980 DB00795 Anti-Infective Agents.Anti-Inflammatory Agents, Non-Steroidal.Antirheumatic Agents.Gastrointestinal Agents.Sulfonamides A07EC01 THIL_HUMAN XCT_HUMAN 0.552 imatinib 5291 DB00619 Antineoplastic Agents.Protein Kinase Inhibitors L01XE01 ABCG2_HUMAN PGFRB_HUMAN ABL1_HUMAN KIT_HUMAN O43519_HUMAN NTRK1_HUMAN CSF1R_HUMAN MDR1_HUMAN PGFRA_HUMAN DDR1_HUMAN 0.552 temozolomide 5394 DB00853 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AX03 Not Available 0.552 mitoxantrone 4212 DB01204 Analgesics.Antineoplastic Agents L01DB07 TOP2A_HUMAN ABCG2_HUMAN 0.552 azathioprine 2265 DB00993 Antimetabolites.Antimetabolites, Antineoplastic.Antirheumatic Agents.Immunosuppressive Agents L04AX01 AMPD3_HUMAN HPRT_HUMAN PUR1_HUMAN IMDH1_HUMAN IMDH2_HUMAN GUAA_HUMAN GMPR1_HUMAN GMPR2_HUMAN PUR8_HUMAN B1AQM5_HUMAN AMPD1_HUMAN AMPD2_HUMAN 0.552 mercaptopurine 667490 DB01033 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents.Nucleic Acid Synthesis Inhibitors.Purine analogues L01BB02 AMPD3_HUMAN HPRT_HUMAN PUR1_HUMAN IMDH1_HUMAN IMDH2_HUMAN GUAA_HUMAN GMPR1_HUMAN GMPR2_HUMAN B1AQM5_HUMAN PUR8_HUMAN AMPD1_HUMAN AMPD2_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.058 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.058 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.058 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.058 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.058 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.058 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.058 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.058 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.058 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.058 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.058 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.058 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.058 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.058 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.058 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.058 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.058 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.058 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.058 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.058 lactate 612 DB04398 Not Available Not Available Not Available -0.058 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.058 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.058 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.058 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.058 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.058 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.058 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.058 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.058 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN # Low scoring drugs (side-effects) -0.122 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.122 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.122 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.122 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.122 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.122 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.122 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.122 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.122 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.122 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.122 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.122 lactate 612 DB04398 Not Available Not Available Not Available -0.122 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.122 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.122 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.122 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.122 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.122 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.122 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.122 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.122 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.122 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.122 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.122 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.122 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.122 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.122 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.122 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.122 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN #### Component 67 (Correlation 0.56): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 1 saturated or aromatic carbon-only ring size 3 (freq: 15) 0.008 >= 1 any ring size 3 (freq: 25) # Non null, positive weight on side effects 0.333 hepatitis.C.antibody.positive (freq: 1) 0.333 back.stiffness (freq: 1) 0.333 cervical.adenitis (freq: 1) 0.333 obsessive.compulsive.disorder (freq: 1) 0.333 night.cramps (freq: 1) 0.333 wrist.pain (freq: 1) 0.333 dacryocystitis (freq: 1) 0.333 Legionella (freq: 1) 0.333 cystic.acne (freq: 1) # High scoring drugs (substructures) 7.671 abacavir 1971 DB01048 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF06 Not Available 7.671 cyproterone 3015 DB04839 Androgen Antagonists Not Available ANDR_HUMAN 7.671 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available 7.671 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available 7.671 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN 7.671 moxifloxacin 4259 DB00218 Anti-Bacterial Agents.Anti-Infective Agents.Quinolones J01MA14.S01AX22 TOP2A_HUMAN 7.671 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN 7.671 naltrexone 4428 DB00704 Alcohol Antagonists.Anti-craving Agents.Depressants.Narcotic Antagonists.Opiate Antagonists N07BB04 OPRM_HUMAN TNFA_HUMAN OPRK_HUMAN OPRD_HUMAN 7.671 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN 7.671 calcipotriol 2522 DB02300 Antipsoriatic Agents.Dermatologic Agents.Vitamin D3 Receptor inhibitor Not Available VDR_HUMAN 7.671 gemifloxacin 72938 DB01155 Anti-Bacterial Agents J01MA15 Not Available 7.671 trovafloxacin 62959 DB00685 Anti-Infective Agents.Anti-Infectives.Fluoroquinolones J01MA13 TOP2A_HUMAN 7.671 permethrin 40159 DB04930 Enzyme Inhibitors.Insecticides Not Available Not Available 7.671 tPA 5530 DB00752 Anti-anxiety Agents.Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF04 5HT2A_HUMAN AOFB_HUMAN AOFA_HUMAN DRD2_HUMAN 7.671 betaxolol 2369 DB00195 Adrenergic beta-Antagonists.Antihypertensive Agents.EENT Drugs.Sympatholytics C07AB05.S01ED02 ADRB1_HUMAN -0.084 eplerenone 150310 DB00700 Aldosterone Antagonists.Antihypertensive Agents C03DA04 MCR_HUMAN -0.084 tiotropium 60831 DB01409 Anticholinergic Agents.Bronchodilator Agents.Cholinergic Antagonists.Muscarinic Antagonists.Parasympatholytics R03BB04 ACM3_HUMAN -0.084 Buscopan 3636 DB00747 Adjuvants.Adjuvants, Anesthesia.Antimuscarinics.Antispasmodics.Cholinergic Antagonists.Muscarinic Antagonists.Mydriatics A03BB01.A03BB03.A04AD01.N05CM05.S01FA02.S01FA03 ACM1_HUMAN -0.084 thiotepa 5453 DB04572 Not Available Not Available Not Available -0.084 fosfomycin 3417 DB00828 Anti-Bacterial Agents J01XX01 Not Available -0.084 mitomycin C 5746 DB00305 Alkylating Agents.Antibiotics, Antineoplastic.Cross-Linking Reagents.Nucleic Acid Synthesis Inhibitors L01DC03 Not Available -0.084 mupirocin 4264 DB00410 Anti-Bacterial Agents.Antibiotics.Protein Synthesis Inhibitors D06AX09.R01AX06 Not Available -0.084 sevelamer 3085017 DB00658 Phosphate Binders V03AE02 Not Available -0.084 colesevelam hydrochloride 160051 DB00930 Anticholesteremic Agents.Bile acid sequestrants C10AC04 Not Available -0.084 colestipol 62816 DB00375 Anion Exchange Resins.Antilipemic Agents C10AC02 Not Available -0.132 sulindac 5352 DB00605 Anti-Inflammatory Agents, Non-Steroidal.Antineoplastic Agents.Cyclooxygenase Inhibitors M01AB02 PDE2A_HUMAN PGH2_HUMAN RASH_HUMAN EGF_HUMAN ALBU_HUMAN MMP2_HUMAN ALDR_HUMAN PGH1_HUMAN MK03_HUMAN PPARD_HUMAN -0.132 biperiden 2381 DB00810 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists.Parasympatholytics N04AA02 ACHA2_HUMAN ACM1_HUMAN -0.132 tolazamide 5503 DB00839 Hypoglycemic Agents A10BB05 IRK1_HUMAN -0.132 tazarotene 5381 DB00799 Dermatologic Agents.Keratolytic Agents.Prodrugs.Teratogens D05AX05 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN # High scoring drugs (side-effects) 29.699 naltrexone 4428 DB00704 Alcohol Antagonists.Anti-craving Agents.Depressants.Narcotic Antagonists.Opiate Antagonists N07BB04 OPRM_HUMAN TNFA_HUMAN OPRK_HUMAN OPRD_HUMAN 19.766 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN 9.832 gemifloxacin 72938 DB01155 Anti-Bacterial Agents J01MA15 Not Available 9.832 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available 9.832 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN 9.832 tPA 5530 DB00752 Anti-anxiety Agents.Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF04 5HT2A_HUMAN AOFB_HUMAN AOFA_HUMAN DRD2_HUMAN -0.101 sulindac 5352 DB00605 Anti-Inflammatory Agents, Non-Steroidal.Antineoplastic Agents.Cyclooxygenase Inhibitors M01AB02 PDE2A_HUMAN PGH2_HUMAN RASH_HUMAN EGF_HUMAN ALBU_HUMAN MMP2_HUMAN ALDR_HUMAN PGH1_HUMAN MK03_HUMAN PPARD_HUMAN -0.101 abacavir 1971 DB01048 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF06 Not Available -0.101 gliclazide 3475 DB01120 Hypoglycemic Agents.Sulfonylureas A10BB09 IRK1_HUMAN ABCC8_HUMAN ALBU_HUMAN VEGFA_HUMAN -0.101 ritonavir 5076 DB00503 Anti-HIV Agents.HIV Protease Inhibitors J05AE03 Not Available -0.101 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN -0.101 tipranavir 65027 DB00932 Anti-HIV Agents.HIV Protease Inhibitors J05AE09 Not Available -0.101 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN -0.101 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN -0.101 citalopram 2771 DB00215 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB04.N06AB10 SC6A4_HUMAN -0.101 disopyramide 3114 DB00280 Anti-Arrhythmia Agents.Antiarrhythmic Agents C01BA03 SCN5A_HUMAN A1AG1_HUMAN -0.101 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.101 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.101 maprotiline 4011 DB00934 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Second-Generation N06AA21 HRH1_HUMAN SC6A2_HUMAN ADA1A_HUMAN AOFB_HUMAN -0.101 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.101 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.101 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.101 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN -0.101 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.101 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.101 bupropion 444 DB01156 Antidepressive Agents.Antidepressive Agents, Second-Generation.Dopamine Uptake Inhibitors N07BA02 SC6A3_HUMAN SC6A2_HUMAN -0.101 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.101 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.101 penicillin G 2349 DB01053 Anti-Bacterial Agents.Penicillins J01CE01.J01CE02.J01CE10.S01AA14 Not Available # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.132 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.132 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.132 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.132 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.132 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.132 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.132 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.132 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.132 lactate 612 DB04398 Not Available Not Available Not Available -0.132 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.132 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.132 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.132 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.132 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.132 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.132 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.132 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.132 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.132 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.132 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.132 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.132 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.132 DFMO 3009 Not Available Not Available Not Available Not Available -0.132 dicyclomine 3042 DB00804 Anticholinergic Agents.Antimuscarinics.Antispasmodics.Muscarinic Antagonists.Parasympatholytics A03AA07 ACM1_HUMAN -0.132 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.132 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.132 enflurane 3226 DB00228 Anesthetics, Inhalation.General Anesthetics N01AB04 AT2C1_HUMAN NU1M_HUMAN GLRA1_HUMAN GRIA1_HUMAN GBRA1_HUMAN KCNA1_HUMAN ATPD_HUMAN KCMA1_HUMAN -0.132 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.132 ethosuximide 3291 DB00593 Anticonvulsants.Succinimides N03AD01 CAC1G_HUMAN # Low scoring drugs (side-effects) -0.101 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.101 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.101 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.101 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.101 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.101 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.101 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.101 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.101 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.101 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.101 lactate 612 DB04398 Not Available Not Available Not Available -0.101 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.101 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.101 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.101 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.101 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.101 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.101 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.101 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.101 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.101 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.101 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.101 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.101 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.101 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.101 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.101 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.101 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.101 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available #### Component 32 (Correlation 0.554): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 N#C-C-C-C (freq: 7) 0.004 N#C-C-C (freq: 10) 0.004 C(#N)(-C) (freq: 10) # Non null, positive weight on side effects 0.705 IHSS (freq: 1) 0.705 dysequilibrium (freq: 1) 0.079 endometrial.cancer (freq: 7) # High scoring drugs (substructures) 11.287 letrozole 3902 DB01006 Antineoplastic Agents.Aromatase Inhibitors L02BG04 ESR1_HUMAN ERBB2_HUMAN CP19A_HUMAN 11.287 anastrozole 2187 DB01217 Antineoplastic Agents.Antineoplastic Agents, Hormonal.Aromatase Inhibitors L02BG03 CP19A_HUMAN 11.287 lodoxamide 44564 Not Available Not Available Not Available Not Available 11.287 bicalutamide 2375 DB01128 Androgen Antagonists.Antineoplastic Agents L02BB03 ANDR_HUMAN IL6_HUMAN ESR2_HUMAN 11.287 verapamil 2520 DB00661 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Calcium Channel Blockers.Calcium-channel blocking agents.Vasodilator Agents C08DA01 CCG1_HUMAN CACB2_HUMAN KCNH2_HUMAN CAC1S_HUMAN CAC1C_HUMAN CAC1I_HUMAN SCN5A_HUMAN CAH1_HUMAN IRK11_HUMAN CACB4_HUMAN CAC1G_HUMAN CAC1F_HUMAN CACB3_HUMAN CAC1D_HUMAN CACB1_HUMAN 11.287 levocabastine 3915 DB01106 Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating R01AC02.S01GX02 NTR2_HUMAN HRH1_HUMAN 11.287 citalopram 2771 DB00215 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB04.N06AB10 SC6A4_HUMAN -0.014 entacapone 4659568 DB00494 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX02 COMT_HUMAN -0.014 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.014 milrinone 4197 DB00235 Cardiotonic Agents.Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Vasodilator Agents C01CE02 PDE3A_HUMAN PDE4A_HUMAN -0.09 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available -0.09 sodium bicarbonate 8953 DB01390 Antidiarrheals Not Available Not Available -0.09 NaCl 5234 Not Available Not Available Not Available Not Available -0.09 Gd-EOB-DTPA 450096 Not Available Not Available Not Available Not Available -0.09 gold sodium thiomalate 11954225 Not Available Not Available Not Available Not Available -0.09 gadoversetamide 444013 DB00538 Contrast Agents.Contrast Media V08CA06 Not Available -0.09 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.09 gadoteridol 60714 DB00597 Contrast Agents.Contrast Media V08CA04 Not Available -0.09 sodium acetate 22507 Not Available Not Available Not Available Not Available -0.09 erlotinib 176870 DB00530 Protein Kinase Inhibitors L01XE03 EGFR_HUMAN -0.09 danazol 2949 DB01406 Estrogen Antagonists G03XA01 ESR1_HUMAN GNRHR_HUMAN GNRR2_HUMAN SHBG_HUMAN CCL2_HUMAN -0.09 Implanon 40976 DB00294 Contraceptive Agents, Female.Contraceptives G03AC08 ESR1_HUMAN PRGR_HUMAN -0.09 levonorgestrel 4542 DB00367 Contraceptive Agents, Female.Contraceptives.Contraceptives, Oral, Synthetic G02BA03.G03AC03 PRGR_HUMAN ESR1_HUMAN -0.09 norethisterone 4536 DB00717 Contraceptives, Oral, Synthetic.Progestins G03AC01 PRGR_HUMAN SHBG_HUMAN -0.09 estrogen 3285 DB00977 Estrogens G03CA01 ESR1_HUMAN PXR_HUMAN -0.09 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN -0.09 selegiline 5195 DB01037 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopaminergics.Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD01 AOFB_HUMAN -0.09 tazarotene 5381 DB00799 Dermatologic Agents.Keratolytic Agents.Prodrugs.Teratogens D05AX05 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN -0.09 mifepristone 4196 DB00834 Abortifacient Agents, Steroidal.Contraceptives, Oral, Synthetic.Contraceptives, Postcoital, Synthetic.Hormone Antagonists.Luteolytic Agents.Menstruation-Inducing Agents G03XB01 PRGR_HUMAN GCR_HUMAN # High scoring drugs (side-effects) 20.951 citalopram 2771 DB00215 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB04.N06AB10 SC6A4_HUMAN 20.951 verapamil 2520 DB00661 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Calcium Channel Blockers.Calcium-channel blocking agents.Vasodilator Agents C08DA01 CCG1_HUMAN CACB2_HUMAN KCNH2_HUMAN CAC1S_HUMAN CAC1C_HUMAN CAC1I_HUMAN SCN5A_HUMAN CAH1_HUMAN IRK11_HUMAN CACB4_HUMAN CAC1G_HUMAN CAC1F_HUMAN CACB3_HUMAN CAC1D_HUMAN CACB1_HUMAN 0.836 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN 0.836 estrogen 3285 DB00977 Estrogens G03CA01 ESR1_HUMAN PXR_HUMAN 0.836 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 0.836 progesterone 4920 DB00396 Contraceptives.Progestins G03AC06.G03DA02.G03DA03.G03DA04.L02AB02 PRGR_HUMAN ESR1_HUMAN CP17A_HUMAN 0.836 anastrozole 2187 DB01217 Antineoplastic Agents.Antineoplastic Agents, Hormonal.Aromatase Inhibitors L02BG03 CP19A_HUMAN 0.836 letrozole 3902 DB01006 Antineoplastic Agents.Aromatase Inhibitors L02BG04 ESR1_HUMAN ERBB2_HUMAN CP19A_HUMAN 0.836 raloxifene 5035 DB00481 Antihypocalcemic Agents.Bone Density Conservation Agents.Estrogen Antagonists.Osteoporosis Prophylactic.Selective Estrogen Receptor Modulators G03XC01 ESR1_HUMAN ESR2_HUMAN -0.054 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available -0.054 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN -0.054 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.054 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.054 levonorgestrel 4542 DB00367 Contraceptive Agents, Female.Contraceptives.Contraceptives, Oral, Synthetic G02BA03.G03AC03 PRGR_HUMAN ESR1_HUMAN -0.054 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN -0.054 vardenafil 110634 DB00862 Anti-Impotence Agents.Phosphodiesterase Inhibitors.Vasoconstrictor Agents G04BE09 PDE5A_HUMAN -0.054 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN -0.054 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.054 topiramate 5514 DB00273 Anti-Obesity Agents.Anticonvulsants.Neuroprotective Agents N03AX11 GBRA1_HUMAN SCN1A_HUMAN CAH2_HUMAN CAH4_HUMAN GRIK1_HUMAN -0.054 bumetanide 2471 DB00887 Diuretics.Diuretics, Sulfamyl.Sodium Potassium Chloride Symporter Inhibitors C03CA02 S12A1_HUMAN CFTR_HUMAN S12A2_HUMAN S12A4_HUMAN S12A5_HUMAN -0.054 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.054 telithromycin 3002190 DB00976 Anti-Bacterial Agents.Ketolides J01FA15 CP3A3_HUMAN -0.054 SU11248 5329102 DB01268 Angiogenesis Inhibitors.Antineoplastic Agents L01XE04 PGFRB_HUMAN VGFR1_HUMAN VGFR2_HUMAN VGFR3_HUMAN KIT_HUMAN FLT3_HUMAN CSF1R_HUMAN PGFRA_HUMAN RET_HUMAN -0.054 naproxen 1302 DB00788 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Gout Suppressants G02CC02.M01AE02.M02AA12 PGH1_HUMAN PGH2_HUMAN -0.054 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.054 betaxolol 2369 DB00195 Adrenergic beta-Antagonists.Antihypertensive Agents.EENT Drugs.Sympatholytics C07AB05.S01ED02 ADRB1_HUMAN -0.054 iopromide 3736 Not Available Not Available Not Available Not Available -0.054 Ets 3154 DB00869 Antihypertensive Agents.Carbonic Anhydrase Inhibitors S01EC03 CAH2_HUMAN -0.054 clomiphene citrate 2800 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.09 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.09 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.09 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.09 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.09 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.09 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.09 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.09 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.09 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.09 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.09 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.09 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.09 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.09 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.09 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.09 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.09 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.09 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.09 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.09 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.09 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.09 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.09 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.09 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.09 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.09 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.09 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.09 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.09 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN # Low scoring drugs (side-effects) -0.054 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.054 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.054 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.054 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.054 N-0437 57537 Not Available Not Available Not Available Not Available -0.054 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.054 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.054 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.054 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.054 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.054 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.054 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.054 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.054 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.054 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.054 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.054 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.054 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.054 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.054 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.054 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.054 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.054 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.054 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.054 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.054 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.054 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN -0.054 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN -0.054 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN #### Component 2 (Correlation 0.553): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 CC1CC(C)CC1 (freq: 59) 0.008 >= 1 unsaturated non-aromatic carbon-only ring size 10 (freq: 61) # Non null, positive weight on side effects 0.889 striae (freq: 27) 0.423 miliaria (freq: 21) 0.177 skin.atrophy (freq: 25) # High scoring drugs (substructures) 3.776 mifepristone 4196 DB00834 Abortifacient Agents, Steroidal.Contraceptives, Oral, Synthetic.Contraceptives, Postcoital, Synthetic.Hormone Antagonists.Luteolytic Agents.Menstruation-Inducing Agents G03XB01 PRGR_HUMAN GCR_HUMAN 3.776 danazol 2949 DB01406 Estrogen Antagonists G03XA01 ESR1_HUMAN GNRHR_HUMAN GNRR2_HUMAN SHBG_HUMAN CCL2_HUMAN 3.776 alclometasone 4630253 DB00240 Anti-inflammatory Agents.Antipruritic Agents.Corticosteroids.Glucocorticoids D07AB10.S01BA10 CBG_HUMAN ANXA1_HUMAN 3.776 ciclesonide 444033 DB01410 Anti-Allergic Agents.Glucocorticoids R03BA08 CBG_HUMAN 3.776 cortisone 222786 DB01380 Anti-inflammatory Agents Not Available Not Available 3.776 eplerenone 150310 DB00700 Aldosterone Antagonists.Antihypertensive Agents C03DA04 MCR_HUMAN 3.776 mometasone 123620 DB00764 Anti-Allergic Agents.Anti-inflammatory Agents D07AC13.D07XC03.R01AD09.R03BA07 GCR_HUMAN ANXA1_HUMAN 3.776 fluticasone 62924 DB00588 Adrenergic Agents.Anti-Allergic Agents.Anti-inflammatory Agents.Bronchodilator Agents.Dermatologic Agents D07AC17.R01AD08.R03BA05 CBG_HUMAN PA24A_HUMAN GCR_HUMAN 3.776 prednicarbate 52421 DB01130 Anti Inflammatory.Anti-inflammatory Agents.Corticosteroid.Glucocorticoids.Steroidal D07AC18.V01AA03.V01AA07 ANXA1_HUMAN 3.776 halobetasol propionate 48175 DB00596 Anti-inflammatory Agents.Vasoconstrictor Agents D07AC21 ANXA1_HUMAN CBG_HUMAN 3.776 Implanon 40976 DB00294 Contraceptive Agents, Female.Contraceptives G03AC08 ESR1_HUMAN PRGR_HUMAN 3.776 rimexolone 39507 DB00896 Anti-inflammatory Agents.Corticosteroids H02AB12.S01BA13 CBG_HUMAN ANXA1_HUMAN 3.776 clobetasol 32797 DB01013 Anti-inflammatory Agents.Corticosteroids, topical.Glucocorticoids D07AD01 ANXA1_HUMAN 3.776 fludrocortisone 31378 DB00687 Adrenergic Agents.Anti-inflammatory Agents H02AA02 MCR_HUMAN 3.776 megestrol 19090 DB00351 Antineoplastic Agents, Hormonal.Contraceptives, Oral, Synthetic G03AC05.G03DB02.G03DB04.L02AB01 PRGR_HUMAN ESR1_HUMAN 3.776 apolar 12536 DB01260 Anti-inflammatory Agents A07EA06.D07AB08.D07AC09.R01AD05.R03BA02.S01BA11 ANXA1_HUMAN 3.776 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN 3.776 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN 3.776 spironolactone 5267 DB00421 Aldosterone Antagonists.Diuretics C03DA01 AGTR1_HUMAN MCR_HUMAN 3.776 progesterone 4920 DB00396 Contraceptives.Progestins G03AC06.G03DA02.G03DA03.G03DA04.L02AB02 PRGR_HUMAN ESR1_HUMAN CP17A_HUMAN 3.776 prednisone 4900 DB00635 Adrenergic Agents.Anti-inflammatory Agents.Antineoplastic Agents.Antineoplastic Agents, Hormonal.Glucocorticoids A07EA03.H02AB07.H02AB15 GCR_HUMAN ANXA1_HUMAN 3.776 prednisolone 4894 DB00860 Adrenergic Agents.Anti-inflammatory Agents.Antineoplastic Agents.Antineoplastic Agents, Hormonal.Glucocorticoids A07EA01.C05AA04.D07AA01.D07AA03.D07AC14.D07XA02.D10AA02.H02AB04.H02AB06.H02AB07.R01AD02.S01BA04.S01CB02.S02BA03.S03BA02 CBG_HUMAN 3.776 levonorgestrel 4542 DB00367 Contraceptive Agents, Female.Contraceptives.Contraceptives, Oral, Synthetic G02BA03.G03AC03 PRGR_HUMAN ESR1_HUMAN 3.776 norethisterone 4536 DB00717 Contraceptives, Oral, Synthetic.Progestins G03AC01 PRGR_HUMAN SHBG_HUMAN 3.776 methyltestosterone 4160 DB00624 Androgens G03BA02.G03BA03.G03EK01 ANDR_HUMAN ALBU_HUMAN SHBG_HUMAN ANFB_HUMAN 3.776 methylprednisolone 4159 DB00959 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Glucocorticoids.Neuroprotective Agents D07AA01.D07AC14.D10AA02.H02AB04 GCR_HUMAN ANXA1_HUMAN 3.776 HMS 4043 DB00253 Topical anti-inflammatory Agent S01BA08 PA24A_HUMAN CBG_HUMAN 3.776 cortisol 3640 DB00741 Anti-inflammatory Agents A01AC03.A07EA02.C05AA01.D07AA02.D07AB02.D07AB11.D07AC16.D07XA01.H02AB09.S01BA02.S01CB03.S02BA01 ANXA1_HUMAN GCR_HUMAN COLI_HUMAN SHBG_HUMAN NOS2A_HUMAN LOX5_HUMAN 3.776 halcinonide 3553 Not Available Not Available Not Available Not Available # High scoring drugs (side-effects) 8.771 fluticasone 62924 DB00588 Adrenergic Agents.Anti-Allergic Agents.Anti-inflammatory Agents.Bronchodilator Agents.Dermatologic Agents D07AC17.R01AD08.R03BA05 CBG_HUMAN PA24A_HUMAN GCR_HUMAN 8.771 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 8.771 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN 8.771 fluocinolone acetonide 3381 DB00591 Anti-inflammatory Agents.Antipruritics.Glucocorticoids C05AA10.D07AC04.S01BA15 CBG_HUMAN PA24A_HUMAN 8.771 mometasone 123620 DB00764 Anti-Allergic Agents.Anti-inflammatory Agents D07AC13.D07XC03.R01AD09.R03BA07 GCR_HUMAN ANXA1_HUMAN 8.771 alclometasone 4630253 DB00240 Anti-inflammatory Agents.Antipruritic Agents.Corticosteroids.Glucocorticoids D07AB10.S01BA10 CBG_HUMAN ANXA1_HUMAN 8.771 prednicarbate 52421 DB01130 Anti Inflammatory.Anti-inflammatory Agents.Corticosteroid.Glucocorticoids.Steroidal D07AC18.V01AA03.V01AA07 ANXA1_HUMAN 8.771 halobetasol propionate 48175 DB00596 Anti-inflammatory Agents.Vasoconstrictor Agents D07AC21 ANXA1_HUMAN CBG_HUMAN 8.771 clobetasol 32797 DB01013 Anti-inflammatory Agents.Corticosteroids, topical.Glucocorticoids D07AD01 ANXA1_HUMAN 8.771 apolar 12536 DB01260 Anti-inflammatory Agents A07EA06.D07AB08.D07AC09.R01AD05.R03BA02.S01BA11 ANXA1_HUMAN 8.771 cortisol 3640 DB00741 Anti-inflammatory Agents A01AC03.A07EA02.C05AA01.D07AA02.D07AB02.D07AB11.D07AC16.D07XA01.H02AB09.S01BA02.S01CB03.S02BA01 ANXA1_HUMAN GCR_HUMAN COLI_HUMAN SHBG_HUMAN NOS2A_HUMAN LOX5_HUMAN 8.771 halcinonide 3553 Not Available Not Available Not Available Not Available 8.771 flurandrenolone 3392 DB00846 Anti-inflammatory Agents.Glucocorticoids Not Available CBG_HUMAN PA24A_HUMAN 8.771 fluocinonide 3382 DB01047 Anti-Allergic Agents.Anti-inflammatory Agents.Glucocorticoids C05AA11.D07AC08 CBG_HUMAN PA24A_HUMAN 8.771 flumethasone 3375 DB00223 Anti-inflammatory Agents.Glucocorticoids D07AC10 ANXA1_HUMAN 8.771 dexamethasone 3003 DB01234 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Antineoplastic Agents, Hormonal.Glucocorticoids A01AC02.C05AA09.D07AB19.D07XB05.D10AA03.H02AB02.R01AD03.S01BA01.S01CB01.S02BA06.S03BA01 GCR_HUMAN ANXA1_HUMAN NOS2A_HUMAN SDF1_HUMAN DAX1_HUMAN NFKB1_HUMAN 8.771 desoximetasone 3000 DB00547 Anti-inflammatory Agents.Glucocorticoids D07AC03.D07XC02 ANXA1_HUMAN 8.771 amcinonide 2133 DB00288 Corticosteroids, topical D07AC11 GCR_HUMAN ANXA1_HUMAN 5.988 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN 5.988 beclomethasone 2308 DB00394 Anti-Asthmatic Agents.Anti-inflammatory Agents.Antiarrhythmic Agents.Corticosteroids.Glucocorticoids A07EA07.D07AC15.R01AD01.R03BA01 CBG_HUMAN ANXA1_HUMAN 4.92 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 4.92 budesonide 2462 DB01222 Anti-inflammatory Agents.Bronchodilator Agents.Corticosteroids.Glucocorticoids A07EA06.D07AC09.R01AD05.R03BA02 GCR_HUMAN 4.92 donepezil 3152 DB00843 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA02 ACES_HUMAN 5HT2A_HUMAN 4.92 cysteamine 6058 DB00847 Nephropathic cystinosis therapy.Radiation-Protective Agents A16AA04 SMS_HUMAN 4.92 bleomycin 72467 DB00290 Antibiotics, Antineoplastic.Antimetabolites L01DC01 DNL3_HUMAN DNL1_HUMAN 4.92 fludrocortisone 31378 DB00687 Adrenergic Agents.Anti-inflammatory Agents H02AA02 MCR_HUMAN 4.92 prednisolone 4894 DB00860 Adrenergic Agents.Anti-inflammatory Agents.Antineoplastic Agents.Antineoplastic Agents, Hormonal.Glucocorticoids A07EA01.C05AA04.D07AA01.D07AA03.D07AC14.D07XA02.D10AA02.H02AB04.H02AB06.H02AB07.R01AD02.S01BA04.S01CB02.S02BA03.S03BA02 CBG_HUMAN 3.598 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 2.53 ursodeoxycholic acid 5645 DB01586 Cholagogues and Choleretics A05AA02 AK1C2_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.269 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.269 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.269 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.269 PGE2 158 DB00917 Oxytocics.Prostaglandins G02AD02 PE2R2_HUMAN PE2R1_HUMAN PE2R4_HUMAN PE2R3_HUMAN -0.269 prostacyclin 159 DB01240 Antihypertensive Agents.Platelet Aggregation Inhibitors B01AC09 P2Y12_HUMAN PGH2_HUMAN PI2R_HUMAN -0.269 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.269 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.269 adenosine 191 DB00640 Analgesics.Anti-Arrhythmia Agents.Antiarrhythmic Agents.Cardiac drugs.Vasodilator Agents C01EB10 ADCY1_HUMAN TNFA_HUMAN AA3R_HUMAN -0.269 galactose 206 DB03989 Not Available Not Available Not Available -0.269 prostaglandin E1 214 DB00770 Fibrinolytic Agents.Platelet Aggregation Inhibitors.Vasodilator Agents C01EA01.G04BE01 PE2R2_HUMAN PE2R1_HUMAN -0.269 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.269 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.269 calcium 271 DB01373 Not Available A01AD11.A02AC01.A02AC02.A06AC08.A07XA03.A11GA01.A11HA31.A12AA01.A12AA02.A12AA03.A12AA04.A12AA05.A12AA06.A12AA07.A12AA08.A12AA09.A12AA10.A12AA11.A12AA12.A12AA20.A12AA30.B01AC08.B02BC08.B05XA07.C05BX01.D03AX04.D11AX03.G04BA03.J04AA03.N02BA15.N07BB02.R01AX01.V03AE01.V03AF03.V03AF04.V08AC10 S100B_HUMAN ICAL_HUMAN COMP_HUMAN CALM_HUMAN -0.269 cycloserine 401 DB00260 Anti-Infective Agents, Urinary.Antibiotics.Antibiotics, Antitubercular.Antimetabolites J04AB01 Not Available -0.269 mannitol 453 DB00742 Diuretics, Osmotic.Sweetening Agents A06AD16.B05BC01.B05CX04.V08AC04 Not Available -0.269 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.269 N-acetylcysteine 581 DB06151 Antiviral Agents.Expectorants.Free Radical Scavengers Not Available Not Available -0.269 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.269 mesna 598 DB01181 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Immunosuppressive Agents L01AA06 DNMT1_HUMAN -0.269 lactate 612 DB04398 Not Available Not Available Not Available -0.269 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.269 polyglutamine 738 DB00130 Dietary supplement.Micronutrient.Non-Essential Amino Acids B05XB02 PUR1_HUMAN S38A3_HUMAN PUR4_HUMAN TGM5_HUMAN GATB_HUMAN GFPT2_HUMAN TGM3L_HUMAN GLNA_HUMAN TGM1_HUMAN PYR1_HUMAN F13A_HUMAN SYQ_HUMAN TGM4_HUMAN TGM3_HUMAN NADE1_HUMAN TGM7_HUMAN LAT2_HUMAN AAAT_HUMAN GUAA_HUMAN ASNS_HUMAN KAT1_HUMAN GLSL_HUMAN GLSK_HUMAN PYRG1_HUMAN TGM2_HUMAN -0.269 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.269 bicarbonate 767 DB01390 Antidiarrheals Not Available Not Available -0.269 heparin 772 DB01109 Anticoagulants.Fibrinolytic Agents.Heparins B01AB01.B01AB05.C05BA01.C05BA03.S01XA09.S01XA14 ANT3_HUMAN THRB_HUMAN FA10_HUMAN LYAM3_HUMAN HPSE_HUMAN FA9_HUMAN -0.269 iodine 807 Not Available Not Available Not Available Not Available -0.269 kanamycin 815 DB01172 Anti-Bacterial Agents.Protein Synthesis Inhibitors A07AA08.J01GB04.S01AA24 Not Available -0.269 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.269 phosphate 1003 DB02831 Not Available Not Available DCXR_HUMAN # Low scoring drugs (side-effects) -0.253 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.253 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.253 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.253 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.253 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.253 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.253 chloramphenicol 298 DB00446 Anti-Bacterial Agents.Protein Synthesis Inhibitors D06AX02.D10AF03.G01AA05.J01BA01.S01AA01.S02AA01.S03AA08 DAF_HUMAN -0.253 N-acetylcysteine 581 DB06151 Antiviral Agents.Expectorants.Free Radical Scavengers Not Available Not Available -0.253 lactate 612 DB04398 Not Available Not Available Not Available -0.253 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.253 heparin 772 DB01109 Anticoagulants.Fibrinolytic Agents.Heparins B01AB01.B01AB05.C05BA01.C05BA03.S01XA09.S01XA14 ANT3_HUMAN THRB_HUMAN FA10_HUMAN LYAM3_HUMAN HPSE_HUMAN FA9_HUMAN -0.253 kanamycin 815 DB01172 Anti-Bacterial Agents.Protein Synthesis Inhibitors A07AA08.J01GB04.S01AA24 Not Available -0.253 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.253 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.253 norepinephrine 951 DB00368 Adrenergic alpha-Agonists.Sympathomimetics.Vasoconstrictor Agents C01CA03.G02BA03.G03AC03 ADRB2_HUMAN ADRB3_HUMAN PH4H_HUMAN SC6A2_HUMAN ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN ADA2A_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADRB1_HUMAN -0.253 pyrazinamide 1046 DB00339 Antitubercular Agents J04AK01 FAS_HUMAN -0.253 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.253 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.253 alendronate 2088 DB00630 Antihypocalcemic Agents.Antiresorptives.Bisphosphonates.Bone Density Conservation Agents M05BA04 FPPS_HUMAN PTN4_HUMAN -0.253 ambenonium 2131 DB01122 Antiarrhythmic Agents.Antimyasthenics N07AA30 ACES_HUMAN -0.253 amikacin 2142 DB00479 Aminoglycosides.Anti-Bacterial Agents D06AX12.J01GB06.S01AA21 Not Available -0.253 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.253 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.253 ampicillin 2173 DB00415 Anti-Bacterial Agents.Penicillins J01CA01.J01CA02.J01CA06.J01CA14.J01CA15.S01AA19 Not Available -0.253 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.253 argatroban 2232 DB00278 Anticoagulants.Platelet Aggregation Inhibitors B01AE03 THRB_HUMAN -0.253 azathioprine 2265 DB00993 Antimetabolites.Antimetabolites, Antineoplastic.Antirheumatic Agents.Immunosuppressive Agents L04AX01 AMPD3_HUMAN HPRT_HUMAN PUR1_HUMAN IMDH1_HUMAN IMDH2_HUMAN GUAA_HUMAN GMPR1_HUMAN GMPR2_HUMAN PUR8_HUMAN B1AQM5_HUMAN AMPD1_HUMAN AMPD2_HUMAN -0.253 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.253 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN #### Component 22 (Correlation 0.553): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 0.707 Clc1c(Cl)cccc1 (freq: 7) 0.707 Cl-C:C-Cl (freq: 7) # Non null, positive weight on side effects 0.705 Essential.Thrombocythemia (freq: 1) 0.705 rheumatic.carditis (freq: 1) 0.07 choreoathetosis (freq: 16) 0.003 red.cell.aplasia (freq: 2) 0.003 urosepsis (freq: 2) 0.003 chronic.myeloid.leukemia (freq: 2) # High scoring drugs (substructures) 15.857 felodipine 3333 DB01023 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Antihypertensive Agents.Calcium Channel Blockers.Dihydropyridines.Vasodilator Agents C08CA02 CAC2D_HUMAN CALM_HUMAN 15.857 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN 15.857 ethacrynic acid 3278 DB00903 Diuretics.Enzyme Inhibitors C03CC01 S12A1_HUMAN ALBU_HUMAN AT1A1_HUMAN GSTP1_HUMAN 15.857 aripiprazole 60795 DB01238 Antipsychotic Agents.Antipsychotics N05AX12 DRD2_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN 15.857 sertraline 5203 DB01104 Antidepressants.Antidepressive Agents.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB06 SC6A4_HUMAN CP3A3_HUMAN 5HT1A_HUMAN 15.857 hexachlorophene 3598 DB00756 Anti-Infective Agents, Local.Anti-Infectives D08AE01 Not Available 15.857 anagrelide 2182 DB00261 Antithrombotic Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors L01XX35 PDE3A_HUMAN -0.126 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available -0.126 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available -0.126 cefoperazone 2629 DB01329 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD12 ALBU_HUMAN -0.126 cefotetan 50614 DB01330 Anti-Bacterial Agents J01DC05 Not Available -0.126 cefazolin 2617 DB01327 Anti-Bacterial Agents.Cephalosporins J01DB04 MRP4_HUMAN ALBU_HUMAN PON1_HUMAN -0.126 ceftazidime 2650 DB00438 Anti-Bacterial Agents J01DD02 Not Available -0.126 cefoxitin 2637 DB01331 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DC01 Not Available -0.126 cefditoren 9571074 DB01066 Anti-Bacterial Agents J01DD16 Not Available -0.126 cefdinir 6398970 DB00535 Anti-Bacterial Agents.Anti-Infectives J01DD15 PERM_HUMAN -0.126 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available -0.126 cefixime 2675 DB00671 Anti-Bacterial Agents.Cephalosporins J01DD08 Not Available -0.126 ceftriaxone 2656 DB01212 Anti-Bacterial Agents.Cephalosporins J01DD04 Not Available -0.126 ceftizoxime 2655 DB01332 Anti-Bacterial Agents.Cephalosporins J01DD07 Not Available -0.126 cephem 2654 DB01415 Anti-Bacterial Agents.Cephalosporins J01DD14 S15A1_HUMAN -0.126 cefotaxime 2631 DB00493 Anti-Bacterial Agents J01DD01 Not Available -0.126 cefepime 2622 DB01413 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DE01 Not Available -0.126 aztreonam 2274 DB00355 Anti-Bacterial Agents J01DF01 Not Available -0.126 carbenicillin indanyl sodium 2575 DB00415 Anti-Bacterial Agents.Penicillins J01CA01.J01CA02.J01CA06.J01CA14.J01CA15.S01AA19 Not Available -0.126 LCBF 3956 DB00447 Anti-Bacterial Agents.Anti-Infective Agents.Antibiotics J01DC08 Not Available -0.126 cephalexin 2666 DB00567 Anti-Bacterial Agents.Cephalosporins J01DB01 Not Available -0.126 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available -0.126 cefprozil 2646 DB01150 Anti-Bacterial Agents.Cephalosporins J01DC10 Not Available # High scoring drugs (side-effects) 21.019 anagrelide 2182 DB00261 Antithrombotic Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors L01XX35 PDE3A_HUMAN 20.962 ethacrynic acid 3278 DB00903 Diuretics.Enzyme Inhibitors C03CC01 S12A1_HUMAN ALBU_HUMAN AT1A1_HUMAN GSTP1_HUMAN 0.524 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN 0.524 aripiprazole 60795 DB01238 Antipsychotic Agents.Antipsychotics N05AX12 DRD2_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN 0.468 sertraline 5203 DB01104 Antidepressants.Antidepressive Agents.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB06 SC6A4_HUMAN CP3A3_HUMAN 5HT1A_HUMAN 0.468 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN 0.468 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 0.468 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN 0.468 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN 0.468 paroxetine 4691 DB00715 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB05 SC6A4_HUMAN SC6A2_HUMAN 5HT2A_HUMAN 0.468 quetiapine 5002 DB01224 Antipsychotic Agents.Antipsychotics N05AH04 5HT2A_HUMAN 5HT2C_HUMAN DRD2_HUMAN 5HT2B_HUMAN 5HT1A_HUMAN DRD1_HUMAN ADA1B_HUMAN HRH1_HUMAN 0.468 citalopram 2771 DB00215 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB04.N06AB10 SC6A4_HUMAN 0.468 ziprasidone 60854 DB00246 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AE04 5HT7R_HUMAN ADRB1_HUMAN ADA1A_HUMAN DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN 5HT1A_HUMAN 5HT1D_HUMAN HRH1_HUMAN 5HT2A_HUMAN DRD4_HUMAN 0.468 tiagabine 5466 DB00906 Anticonvulsants.GABA Agonists.Neuroprotective Agents.Neurotransmitter Uptake Inhibitors N03AG06 GABT_HUMAN SC6A1_HUMAN 0.468 pergolide 4745 DB01186 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists.Neuroprotective Agents N04BC02 DRD2_HUMAN DRD1_HUMAN 0.468 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN 0.468 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN 0.468 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN -0.001 D-penicillamine 4727 DB00859 Antidotes.Antirheumatic Agents.Chelating Agents M01CC01 CASP1_HUMAN KV3G_HUMAN -0.001 thalidomide 5426 DB01041 Angiogenesis Inhibitors.Immunosuppressive Agents.Leprostatic Agents.Teratogens L04AX02 TNFA_HUMAN NFKB1_HUMAN PGH2_HUMAN -0.001 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN -0.057 cefdinir 6398970 DB00535 Anti-Bacterial Agents.Anti-Infectives J01DD15 PERM_HUMAN -0.057 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available -0.057 cefprozil 2646 DB01150 Anti-Bacterial Agents.Cephalosporins J01DC10 Not Available -0.057 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available -0.057 cephem 2654 DB01415 Anti-Bacterial Agents.Cephalosporins J01DD14 S15A1_HUMAN -0.057 cefoxitin 2637 DB01331 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DC01 Not Available -0.057 cefditoren 9571074 DB01066 Anti-Bacterial Agents J01DD16 Not Available -0.057 cefixime 2675 DB00671 Anti-Bacterial Agents.Cephalosporins J01DD08 Not Available # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.126 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.126 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.126 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.126 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.126 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.126 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.126 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.126 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.126 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.126 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.126 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.126 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.126 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.126 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.126 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.126 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.126 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.126 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.126 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.126 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.126 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.126 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.126 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.126 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.126 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.126 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.126 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.126 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.126 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN # Low scoring drugs (side-effects) -0.057 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.057 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.057 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.057 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.057 N-0437 57537 Not Available Not Available Not Available Not Available -0.057 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.057 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.057 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.057 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.057 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.057 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.057 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.057 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.057 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.057 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.057 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.057 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.057 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.057 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.057 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.057 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.057 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.057 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.057 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.057 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.057 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.057 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.057 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN -0.057 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN #### Component 87 (Correlation 0.553): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 S-C=N-[#1] (freq: 4) 0.008 O=S-C-N (freq: 6) # Non null, positive weight on side effects 0.813 duodenitis (freq: 23) 0.573 retinal.degeneration (freq: 6) 0.103 esophageal.stricture (freq: 11) # High scoring drugs (substructures) 14.954 omeprazole 4594 DB00338 Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC01.A02BC05 ATP4A_HUMAN 14.954 rabeprazole 5029 DB01129 Anti-Ulcer Agents.Enzyme Inhibitors A02BC04 ATP4B_HUMAN ATP4A_HUMAN 14.954 lansoprazole 3883 DB00448 Anti-Infective Agents.Anti-Infectives.Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC03 ATP4A_HUMAN 14.954 pantoprazole 4679 DB00213 Anti-Ulcer Agents.Proton-pump Inhibitors A02BC02 AT1A1_HUMAN AT12A_HUMAN ATP4A_HUMAN 0.03 acetazolamide 1986 DB00819 Anticonvulsants.Carbonic Anhydrase Inhibitors.Diuretics S01EC01 CAH1_HUMAN AQP1_HUMAN CAH12_HUMAN CAH2_HUMAN CAH14_MOUSE 0.03 tipranavir 65027 DB00932 Anti-HIV Agents.HIV Protease Inhibitors J05AE09 Not Available -0.068 BCNU 2578 DB00262 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AD01 GSHR_HUMAN -0.068 temozolomide 5394 DB00853 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AX03 Not Available -0.068 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available -0.068 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.068 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN -0.068 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.068 tolazamide 5503 DB00839 Hypoglycemic Agents A10BB05 IRK1_HUMAN -0.068 gliclazide 3475 DB01120 Hypoglycemic Agents.Sulfonylureas A10BB09 IRK1_HUMAN ABCC8_HUMAN ALBU_HUMAN VEGFA_HUMAN -0.068 aprepitant 151165 DB00673 Antiemetics A04AD12 NK1R_HUMAN -0.068 streptozotocin 5300 DB00428 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01AD04 Not Available -0.068 CCNU 3950 DB01206 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AD02 Not Available -0.068 alfentanil 51263 DB00802 Analgesics.Analgesics, Opioid.Anesthetics.Anesthetics, Intravenous.Narcotics.Opiate Agonists N01AH02 OPRM_HUMAN A1AG1_HUMAN ALBU_HUMAN MDR1_HUMAN CP3A5_HUMAN -0.068 trazodone 5533 DB00656 Anti-anxiety Agents.Antidepressants, Second-Generation.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX05 5HT2A_HUMAN SC6A4_HUMAN SC6A2_HUMAN ADA1A_HUMAN ADA2A_HUMAN HRH1_HUMAN 5HT1A_HUMAN ADA1B_HUMAN -0.068 nefazodone 4449 DB01149 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Agents N06AX06 5HT2A_HUMAN SC6A4_HUMAN SC6A2_HUMAN ADA1A_HUMAN ADA1B_HUMAN -0.068 isoniazid 3767 DB00951 Antitubercular Agents.Fatty Acid Synthesis Inhibitors J04AC01 GABT_HUMAN -0.068 DR7 148192 DB01072 Anti-HIV Agents.HIV Protease Inhibitors.Protease Inhibitors J05AE08 MDR1_HUMAN -0.068 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.068 cilazapril 2751 DB01340 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA08 ANGT_HUMAN -0.068 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.068 indapamide 3702 DB00808 Antihypertensive Agents.Diuretics C03BA11 KCNQ1_HUMAN KCNE1_HUMAN -0.068 sulfinpyrazone 5342 DB01138 Uricosuric Agents M04AB02 MRP1_HUMAN MRP2_HUMAN -0.068 letrozole 3902 DB01006 Antineoplastic Agents.Aromatase Inhibitors L02BG04 ESR1_HUMAN ERBB2_HUMAN CP19A_HUMAN -0.068 olmesartan medoxomil 130881 DB00275 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA08 AGTR1_HUMAN # High scoring drugs (side-effects) 12.841 lansoprazole 3883 DB00448 Anti-Infective Agents.Anti-Infectives.Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC03 ATP4A_HUMAN 12.841 rabeprazole 5029 DB01129 Anti-Ulcer Agents.Enzyme Inhibitors A02BC04 ATP4B_HUMAN ATP4A_HUMAN 7.725 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 6.799 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN 6.799 desferrioxamine 2973 DB00746 Chelating agent.Iron Chelating Agents.Siderophores V03AC01 Not Available 6.799 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN 5.852 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 5.852 omeprazole 4594 DB00338 Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC01.A02BC05 ATP4A_HUMAN 4.925 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 4.925 cysteamine 6058 DB00847 Nephropathic cystinosis therapy.Radiation-Protective Agents A16AA04 SMS_HUMAN 4.925 capecitabine 60953 DB01101 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Prodrugs L01BC06 TYSY_HUMAN DPYD_HUMAN 4.925 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN 4.925 pergolide 4745 DB01186 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists.Neuroprotective Agents N04BC02 DRD2_HUMAN DRD1_HUMAN 4.925 paroxetine 4691 DB00715 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB05 SC6A4_HUMAN SC6A2_HUMAN 5HT2A_HUMAN 4.925 tacrolimus 5372 DB00864 Immunosuppressive Agents D11AX14.L04AA05 FKB1A_HUMAN 4.925 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN 4.925 indapamide 3702 DB00808 Antihypertensive Agents.Diuretics C03BA11 KCNQ1_HUMAN KCNE1_HUMAN 4.925 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available 4.925 delavirdine 5625 DB00705 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG02 Not Available 4.925 pantoprazole 4679 DB00213 Anti-Ulcer Agents.Proton-pump Inhibitors A02BC02 AT1A1_HUMAN AT12A_HUMAN ATP4A_HUMAN 4.925 propafenone 4932 DB01182 Anti-Arrhythmia Agents C01BC03 SCN5A_HUMAN KCNH2_HUMAN MDR1_HUMAN 4.925 zonisamide 5734 DB00909 Anticonvulsants.Antioxidants N03AX15 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN 4.925 nabumetone 4409 DB00461 Anti-Inflammatory Agents, Non-Steroidal.Antineoplastic Agents M01AX01 PGH1_HUMAN PGH2_HUMAN 4.925 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN 4.925 ibuprofen 3672 DB01050 Analgesics.Analgesics, Non-Narcotic.Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) C01EB16.G02CC01.M01AE01.M01AE14.M02AA13 PGH1_HUMAN PGH2_HUMAN ALBU_HUMAN 4.925 ertapenem 150610 DB00303 Anti-Bacterial Agents.Antibacterial Agents J01DH03 Not Available 4.925 etodolac 3308 DB00749 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AB08 PGH1_HUMAN PGH2_HUMAN ALBU_HUMAN 0.735 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN 0.735 fentanyl 3345 DB00813 Adjuvants.Adjuvants, Anesthesia.Analgesics.Analgesics, Opioid.Anesthetics.Anesthetics, Intravenous.Narcotics.Opiate Agonists N01AH01.N02AB03 OPRM_HUMAN OPRD_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.068 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.068 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.068 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.068 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.068 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.068 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.068 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.068 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available -0.068 minoxidil 4201 DB00350 Antihypertensive Agents.Vasodilator Agents C02DC01.D11AX01 IRK1_HUMAN PGH1_HUMAN PLOD1_HUMAN -0.068 penciclovir 4725 DB00299 Antiviral Agents D06BB06.J05AB13 Not Available -0.068 pentoxifylline 4740 DB00806 Free Radical Scavengers.Hematologic Agents.Hemorrheologic Agents.Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Radiation-Protective Agents.Vasodilator Agents C04AD03 PDE4B_HUMAN PDE4A_HUMAN 5NTD_HUMAN PDE5A_HUMAN -0.068 timolol 5478 DB00373 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents C07AA06.S01ED01 ADRB1_HUMAN ADRB2_HUMAN -0.068 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.068 Tadenan 12620 DB00632 Antiviral Agents.Dermatologicals D06BB11 Not Available -0.068 choline theophyllinate 20585 DB01303 Bronchodilator Agents R03DA02 Not Available -0.068 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -0.068 FTC 60877 DB00879 Anti-HIV Agents.Antiviral Agents J05AF09 Not Available -0.068 betahistine 2366 Not Available Not Available Not Available Not Available -0.068 amrinone 3698 DB01427 Calcium Channel Blockers.Cardiotonic Agents.Phosphodiesterase Inhibitors.Vasodilator Agents C01CE01 PDE4B_HUMAN TNFA_HUMAN PDE3A_HUMAN -0.068 pyridostigmine 4991 DB00545 Antimyasthenics.Cholinesterase Inhibitors.Parasympathomimetics N07AA02 ACES_HUMAN -0.068 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.068 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.068 thymidine 1134 DB01265 Antiviral Agents.Reverse Transcriptase Inhibitors J05AF11 Not Available -0.068 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.068 dipyridamole 3108 DB00975 Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Vasodilator Agents B01AC07.C01DX20 PDE10_HUMAN PDE5A_HUMAN MDR1_HUMAN PDE4A_HUMAN ADA_HUMAN -0.068 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.068 gemcitabine 3461 DB00441 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents.Radiation-Sensitizing Agents L01BC05 RIR1_HUMAN KCY_HUMAN TYSY_HUMAN -0.068 oseltamivir 4603 DB00198 Antiviral Agents.Enzyme Inhibitors J05AH02 NEUR1_HUMAN -0.068 stavudine 5155 DB00649 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF04 Not Available # Low scoring drugs (side-effects) -0.191 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.191 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.191 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.191 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.191 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.191 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.191 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.191 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.191 lactate 612 DB04398 Not Available Not Available Not Available -0.191 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.191 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.191 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.191 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.191 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.191 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.191 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.191 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.191 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.191 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.191 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.191 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.191 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.191 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.191 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.191 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.191 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.191 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available -0.191 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.191 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN #### Component 37 (Correlation 0.552): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 0.707 NC1CCC(Cl)CC1 (freq: 18) 0.707 Nc1ccc(Cl)cc1 (freq: 18) # Non null, positive weight on side effects 0.316 keratoacanthomas (freq: 1) 0.316 Essential.Thrombocythemia (freq: 1) 0.316 substance.abuse (freq: 1) 0.316 penile.discharge (freq: 1) 0.316 posttraumatic.stress.disorder (freq: 1) 0.316 borderline.personality.disorder (freq: 1) 0.316 hepatitis.C.antibody.positive (freq: 1) 0.316 mucocele (freq: 1) 0.316 erythema.migrans (freq: 1) 0.316 cataplexy (freq: 1) # High scoring drugs (substructures) 9.826 domperidone 3151 DB01184 Antiemetics.Dopamine Antagonists A03FA03 DRD2_HUMAN 9.826 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available 9.826 Bax 216239 DB00398 Anticancer Agents.Antineoplastic Agents.Protein Kinase Inhibitors L01XE05 BRAF1_HUMAN FLT3_HUMAN RAF1_HUMAN VGFR3_HUMAN PGFRB_HUMAN KIT_HUMAN VGFR2_HUMAN 9.826 anagrelide 2182 DB00261 Antithrombotic Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors L01XX35 PDE3A_HUMAN 9.826 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN 9.826 estazolam 3261 DB01215 Anti-anxiety Agents.Anticonvulsants.GABA Modulators N05CD04 BZRP_HUMAN 9.826 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN 9.826 tizanidine 5487 DB00697 Adrenergic alpha-Agonists.Analgesics.Anticonvulsants.Muscle Relaxants.Muscle Relaxants, Central.Parasympatholytics.Skeletal Muscle Relaxants M03BX02 ADA2A_HUMAN 9.826 diazoxide 3019 DB01119 Antihypertensive Agents.Diuretics, Thiazide.Vasodilator Agents C02DA01.V03AH01 S12A3_HUMAN CAH1_HUMAN CAH2_HUMAN CAH4_HUMAN KCMA1_HUMAN AT1A1_HUMAN IRK11_HUMAN 9.826 clofazimine 2794 DB00845 Anti-Inflammatory Agents, Non-Steroidal.Antimycobacterials.Coloring Agents.Dyes.Leprostatic Agents J04BA01 Not Available 9.826 chlorhexidine 2713 DB00878 Anti-Bacterial Agents.Anti-Infective Agents, Local.Anti-Infectives.Disinfectants.Mouthwashes A01AB03.B05CA02.D08AC02.D08AE02.D09AA12.R02AA05.S01AX09.S02AA09.S03AA04 Not Available 9.826 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN 9.826 oxazepam 4616 DB00842 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05BA04 GBRA1_HUMAN ALBU_HUMAN 9.826 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN 9.826 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN 9.826 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN 9.826 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN 9.826 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.203 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN -0.203 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available -0.203 teniposide 5396 DB00444 Antineoplastic Agents.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors L01CB02 TOP2A_HUMAN -0.203 vitamin B12 2891 DB00115 Antianemic Agents.Essential Vitamin.Vitamins (Vitamin B Complex) B03BA01.B03BB01 AMNLS_HUMAN TCO1_HUMAN MTRR_HUMAN TCO2_HUMAN MMAA_HUMAN MMAB_HUMAN CUBN_HUMAN MUTA_HUMAN MMAC_HUMAN -0.203 hydroxocobalamin 4479097 DB00200 Anti-anemic Agents.Hematinics.Nutritional Supplement.Vitamin B Complex B03BA03.V03AB33 MMAC_HUMAN TCO2_HUMAN MMAA_HUMAN AMNLS_HUMAN TCO1_HUMAN MUTA_HUMAN MTRR_HUMAN MMAB_HUMAN METH_HUMAN CUBN_HUMAN -0.203 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.203 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN -0.203 vinblastine 13342 DB00570 Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA01 TBB2_HUMAN JUN_HUMAN MDR1_HUMAN -0.203 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.203 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.203 buserelin 42615 Not Available Not Available Not Available Not Available # High scoring drugs (side-effects) 28.164 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN 18.741 chlorhexidine 2713 DB00878 Anti-Bacterial Agents.Anti-Infective Agents, Local.Anti-Infectives.Disinfectants.Mouthwashes A01AB03.B05CA02.D08AC02.D08AE02.D09AA12.R02AA05.S01AX09.S02AA09.S03AA04 Not Available 9.317 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN 9.317 anagrelide 2182 DB00261 Antithrombotic Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors L01XX35 PDE3A_HUMAN 9.317 Bax 216239 DB00398 Anticancer Agents.Antineoplastic Agents.Protein Kinase Inhibitors L01XE05 BRAF1_HUMAN FLT3_HUMAN RAF1_HUMAN VGFR3_HUMAN PGFRB_HUMAN KIT_HUMAN VGFR2_HUMAN 9.317 estazolam 3261 DB01215 Anti-anxiety Agents.Anticonvulsants.GABA Modulators N05CD04 BZRP_HUMAN 9.317 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available -0.106 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN -0.106 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.106 CFB 119182 DB00631 Antimetabolites.Antineoplastic Agents.Purine analogues L01BB06 DPOLA_HUMAN RIR1_HUMAN -0.106 ritonavir 5076 DB00503 Anti-HIV Agents.HIV Protease Inhibitors J05AE03 Not Available -0.106 procarbazine 4915 DB01168 Antineoplastic Agents L01XB01 Not Available -0.106 azathioprine 2265 DB00993 Antimetabolites.Antimetabolites, Antineoplastic.Antirheumatic Agents.Immunosuppressive Agents L04AX01 AMPD3_HUMAN HPRT_HUMAN PUR1_HUMAN IMDH1_HUMAN IMDH2_HUMAN GUAA_HUMAN GMPR1_HUMAN GMPR2_HUMAN PUR8_HUMAN B1AQM5_HUMAN AMPD1_HUMAN AMPD2_HUMAN -0.106 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN -0.106 fludarabine 3367 DB01073 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BB05 DPOLA_HUMAN RIR1_HUMAN BCL2_HUMAN STAT1_HUMAN ADA_HUMAN -0.106 saquinavir 60787 DB01232 Anti-HIV Agents.HIV Protease Inhibitors J05AE01 TNFA_HUMAN ALBU_HUMAN MDR1_HUMAN MRP1_HUMAN MRP2_HUMAN ABCG2_HUMAN -0.106 teniposide 5396 DB00444 Antineoplastic Agents.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors L01CB02 TOP2A_HUMAN -0.106 6-thioguanine 5473385 DB00352 Antimetabolites, Antineoplastic L01BB03 HPRT_HUMAN IMDH1_HUMAN PUR1_HUMAN -0.106 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN -0.106 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.106 buserelin 42615 Not Available Not Available Not Available Not Available -0.106 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.106 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.106 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN -0.106 caspofungin 5311039 DB00520 Antifungal Agents.Antifungals J02AX04 Not Available -0.106 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available -0.106 indinavir 3706 DB00224 Anti-HIV Agents.HIV Protease Inhibitors J05AE02 Not Available -0.106 hydromorphone 3648 DB00327 Analgesics, Opioid.Narcotics N02AA03 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.106 oxycodone 4635 DB00497 Analgesics, Opioid.Antitussives.Narcotics.Opiate Agonists N02AA05 OPRM_HUMAN OPRK_HUMAN OPRD_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.203 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.203 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.203 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.203 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.203 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.203 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.203 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.203 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.203 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.203 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.203 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.203 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.203 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.203 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.203 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.203 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.203 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.203 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.203 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.203 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.203 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.203 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.203 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.203 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.203 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN -0.203 oxcarbazepine 34312 DB00776 Anticonvulsants N03AF02 SCN5A_HUMAN -0.203 olopatadine 60865 DB00768 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Antihistamines.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating R01AC08.S01GX09 HRH1_HUMAN S10A1_HUMAN -0.203 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.203 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE # Low scoring drugs (side-effects) -0.106 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.106 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.106 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.106 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.106 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.106 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.106 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.106 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.106 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.106 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.106 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN -0.106 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN -0.106 alpha-methyl-p-tyrosine 3125 DB00765 Enzyme Inhibitors Not Available TY3H_HUMAN -0.106 galactose 206 DB03989 Not Available Not Available Not Available -0.106 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.106 zanamivir 5721 DB00558 Antiviral Agents.Enzyme Inhibitors.Neuraminidase Inhibitors J05AH01 Not Available -0.106 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.106 nalbuphine 4419 DB00844 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AF02 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.106 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.106 apomorphine 2215 DB00714 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists G04BE07.N04BC07 DRD2_HUMAN DRD1_HUMAN DRD4_HUMAN DRD3_HUMAN DRD5_HUMAN D1IP_HUMAN -0.106 trihexyphenidyl 5572 DB00376 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists N04AA01 ACM1_HUMAN -0.106 propoxyphene 10100 DB00647 Analgesics.Analgesics, Opioid.Antitussives.Narcotics N02AC04.N02AC54.N02AC74 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.106 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN -0.106 digoxin 3062 DB00390 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Cardiotonic Agents.Enzyme Inhibitors C01AA02.C01AA05.C01AA08.V03AB24 AT1A1_HUMAN SO1B1_HUMAN -0.106 methylergometrine 4140 DB00353 Oxytocics Not Available DRD1_HUMAN -0.106 meperidine 4058 DB00454 Adjuvants.Adjuvants, Anesthesia.Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists N02AB02 OPRK_HUMAN NMD3A_HUMAN -0.106 cabergoline 2512 DB00248 Antineoplastic Agents.Antiparkinson Agents.Dopamine Agonists G02CB03.N04BC06 DRD2_HUMAN -0.106 clonidine 2803 DB00575 Adrenergic alpha-Agonists.Analgesics.Antihypertensive Agents.Central Alpha-Agonists.Sympatholytics C02AC01.N02CX02.S01EA03.S01EA04 ADA2A_HUMAN NK2R_HUMAN -0.106 amphetamine 3007 DB00182 Adrenergic Agents.Adrenergic Uptake Inhibitors.Amphetamines.Central Nervous System Stimulants.Dopamine Agents.Dopamine Uptake Inhibitors.Sympathomimetics N06BA01.N06BA02 ADA1A_HUMAN ADA2A_HUMAN SC6A3_HUMAN CART_HUMAN TAAR1_HUMAN #### Component 48 (Correlation 0.546): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 0.707 NC1C(Cl)CCCC1 (freq: 10) 0.707 Nc1c(Cl)cccc1 (freq: 10) # Non null, positive weight on side effects 0.577 milia (freq: 1) 0.577 tetanus (freq: 1) 0.577 Raynauds (freq: 1) # High scoring drugs (substructures) 13.244 apraclonidine 2216 DB00964 Adrenergic alpha-Agonists.Antiglaucomic Agents.EENT Drugs.Ophthalmics S01EA03 ADA2A_HUMAN 13.244 lodoxamide 44564 Not Available Not Available Not Available Not Available 13.244 meclofenamate 4036 DB00939 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors M01AG04.M02AA18 PGH1_HUMAN PGH2_HUMAN LOX5_HUMAN 13.244 tizanidine 5487 DB00697 Adrenergic alpha-Agonists.Analgesics.Anticonvulsants.Muscle Relaxants.Muscle Relaxants, Central.Parasympatholytics.Skeletal Muscle Relaxants M03BX02 ADA2A_HUMAN 13.244 aripiprazole 60795 DB01238 Antipsychotic Agents.Antipsychotics N05AX12 DRD2_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN 13.244 dasatinib 3062316 DB01254 Protein Kinase Inhibitors L01XE06 STA5B_HUMAN ABL1_HUMAN ABL2_HUMAN SRC_HUMAN FYN_HUMAN LCK_HUMAN YES_HUMAN KIT_HUMAN PGFRB_HUMAN EPHA2_HUMAN 13.244 cisapride 2769 DB00604 Anti-Ulcer Agents.Gastrointestinal Agents.Prokinetic Agents.Serotonin Agonists A03FA02 5HT4R_HUMAN 5HT3R_HUMAN KCNH2_HUMAN 5HT2A_HUMAN 13.244 metoclopramide 4168 DB01233 Antiemetics.Dopamine Antagonists.Prokinetic Agents A03FA01 ACM1_HUMAN DRD2_HUMAN 13.244 diclofenac 3032 DB00586 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) D11AX18.M01AB05.M02AA15.S01BC03 PGH1_HUMAN PGH2_HUMAN TTHY_HUMAN 13.244 clonidine 2803 DB00575 Adrenergic alpha-Agonists.Analgesics.Antihypertensive Agents.Central Alpha-Agonists.Sympatholytics C02AC01.N02CX02.S01EA03.S01EA04 ADA2A_HUMAN NK2R_HUMAN -0.151 lanreotide 365716 Not Available Not Available Not Available Not Available -0.151 rifapentine 6323497 DB01201 Antibiotics, Antitubercular.Antimycobacterials.Leprostatic Agents J04AB05 Not Available -0.151 rifampicin 5381226 DB01045 Antibiotics.Antibiotics, Antitubercular.Antituberculosis Agents.Enzyme Inhibitors.Leprostatic Agents.Nucleic Acid Synthesis Inhibitors J04AB02 MDR1_HUMAN PXR_HUMAN -0.151 zafirlukast 5717 DB00549 Anti-Asthmatic Agents.Leukotriene Antagonists R03DC01 CLTR1_HUMAN -0.151 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.151 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN -0.151 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available -0.151 rifabutin 5361912 DB00615 Anti-Bacterial Agents.Antibiotics, Antitubercular J04AB04 HS90A_HUMAN ENPL_HUMAN -0.151 N-trifluoroacetyladriamycin-14-valerate 41744 DB00385 Antineoplastic Agents L01DB09 TOP2A_HUMAN -0.151 repaglinide 4547 DB00912 Hypoglycemic Agents.Meglitinides A10BX02 IRK1_HUMAN ABCC8_HUMAN IRK11_HUMAN -0.151 idarubicin 3685 DB01177 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB06 TOP2A_HUMAN -0.151 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.151 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN -0.151 mycophenolic acid 508230 DB01024 Antibiotics, Antineoplastic.Enzyme Inhibitors L04AA06 IMDH2_HUMAN IMDH1_HUMAN IMDH2_CRIGR -0.151 nabilone 39860 DB00486 Anti-anxiety Agents.Antiemetics A04AD11 CNR2_HUMAN CNR1_HUMAN -0.151 candesartan 2541 DB00796 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA06 AGTR1_HUMAN -0.151 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.151 telmisartan 65999 DB00966 Angiotensin II Type 1 Receptor Blockers.Angiotensin-converting Enzyme Inhibitors C09CA07 AGTR1_HUMAN -0.151 dutasteride 152945 DB01126 Anti-baldness Agents.Antihyperplasia Agents.Enzyme Inhibitors G04CB02 S5A1_HUMAN S5A2_HUMAN # High scoring drugs (side-effects) 17.147 dasatinib 3062316 DB01254 Protein Kinase Inhibitors L01XE06 STA5B_HUMAN ABL1_HUMAN ABL2_HUMAN SRC_HUMAN FYN_HUMAN LCK_HUMAN YES_HUMAN KIT_HUMAN PGFRB_HUMAN EPHA2_HUMAN 17.147 metoclopramide 4168 DB01233 Antiemetics.Dopamine Antagonists.Prokinetic Agents A03FA01 ACM1_HUMAN DRD2_HUMAN 17.147 clonidine 2803 DB00575 Adrenergic alpha-Agonists.Analgesics.Antihypertensive Agents.Central Alpha-Agonists.Sympatholytics C02AC01.N02CX02.S01EA03.S01EA04 ADA2A_HUMAN NK2R_HUMAN -0.058 lanreotide 365716 Not Available Not Available Not Available Not Available -0.058 celecoxib 2662 DB00482 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors L01XX33.M01AH01 PGH2_HUMAN PDPK1_HUMAN -0.058 naproxen 1302 DB00788 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Gout Suppressants G02CC02.M01AE02.M02AA12 PGH1_HUMAN PGH2_HUMAN -0.058 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN -0.058 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN -0.058 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN -0.058 argatroban 2232 DB00278 Anticoagulants.Platelet Aggregation Inhibitors B01AE03 THRB_HUMAN -0.058 candesartan 2541 DB00796 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA06 AGTR1_HUMAN -0.058 progesterone 4920 DB00396 Contraceptives.Progestins G03AC06.G03DA02.G03DA03.G03DA04.L02AB02 PRGR_HUMAN ESR1_HUMAN CP17A_HUMAN -0.058 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.058 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.058 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN -0.058 octreotide 54374 DB00104 Anabolic Agents.Antineoplastic Agents, Hormonal.Gastrointestinal Agents.Hormone Replacement Agents H01CB02 SSR1_HUMAN SSR5_HUMAN NK2R_HUMAN -0.058 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available -0.058 phenytoin 1775 DB00252 Anticonvulsants N03AB02.N03AB04.N03AB05 SCN5A_HUMAN SCN1A_HUMAN -0.058 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.058 indomethacin 3715 DB00328 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cardiovascular Agents.Cyclooxygenase Inhibitors.Gout Suppressants.Nonsteroidal Antiinflammatory Agents (NSAIDs).Tocolytic Agents C01EB03.M01AB01 PGH1_HUMAN PGH2_HUMAN -0.058 TMC114 213039 DB01264 Antiviral Agents.HIV Protease Inhibitors J05AE10 Not Available -0.058 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.058 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.058 cyclophosphamide 2907 DB00531 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Antirheumatic Agents.Immunosuppressive Agents.Mutagens.Myeloablative Agonists L01AA01.L01DB07 Not Available -0.058 quinapril 5005 DB00881 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA06 ACET_HUMAN ACE_HUMAN -0.058 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN -0.058 tramadol 5523 DB00193 Analgesics.Analgesics, Opioid.Narcotics N02AX02 OPRM_HUMAN SC6A2_HUMAN 5HT2C_HUMAN OPRK_HUMAN SC6A4_HUMAN -0.058 thalidomide 5426 DB01041 Angiogenesis Inhibitors.Immunosuppressive Agents.Leprostatic Agents.Teratogens L04AX02 TNFA_HUMAN NFKB1_HUMAN PGH2_HUMAN -0.058 saquinavir 60787 DB01232 Anti-HIV Agents.HIV Protease Inhibitors J05AE01 TNFA_HUMAN ALBU_HUMAN MDR1_HUMAN MRP1_HUMAN MRP2_HUMAN ABCG2_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.151 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.151 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.151 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.151 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.151 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.151 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.151 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.151 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.151 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.151 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.151 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.151 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.151 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.151 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.151 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.151 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.151 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.151 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.151 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.151 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.151 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.151 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.151 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.151 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.151 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN -0.151 oxcarbazepine 34312 DB00776 Anticonvulsants N03AF02 SCN5A_HUMAN -0.151 olopatadine 60865 DB00768 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Antihistamines.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating R01AC08.S01GX09 HRH1_HUMAN S10A1_HUMAN -0.151 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.151 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE # Low scoring drugs (side-effects) -0.058 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.058 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.058 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.058 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.058 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.058 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.058 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.058 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.058 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN -0.058 alpha-methyl-p-tyrosine 3125 DB00765 Enzyme Inhibitors Not Available TY3H_HUMAN -0.058 galactose 206 DB03989 Not Available Not Available Not Available -0.058 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.058 zanamivir 5721 DB00558 Antiviral Agents.Enzyme Inhibitors.Neuraminidase Inhibitors J05AH01 Not Available -0.058 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.058 nalbuphine 4419 DB00844 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AF02 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.058 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.058 apomorphine 2215 DB00714 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists G04BE07.N04BC07 DRD2_HUMAN DRD1_HUMAN DRD4_HUMAN DRD3_HUMAN DRD5_HUMAN D1IP_HUMAN -0.058 trihexyphenidyl 5572 DB00376 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists N04AA01 ACM1_HUMAN -0.058 propoxyphene 10100 DB00647 Analgesics.Analgesics, Opioid.Antitussives.Narcotics N02AC04.N02AC54.N02AC74 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.058 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN -0.058 digoxin 3062 DB00390 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Cardiotonic Agents.Enzyme Inhibitors C01AA02.C01AA05.C01AA08.V03AB24 AT1A1_HUMAN SO1B1_HUMAN -0.058 methylergometrine 4140 DB00353 Oxytocics Not Available DRD1_HUMAN -0.058 meperidine 4058 DB00454 Adjuvants.Adjuvants, Anesthesia.Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists N02AB02 OPRK_HUMAN NMD3A_HUMAN -0.058 cabergoline 2512 DB00248 Antineoplastic Agents.Antiparkinson Agents.Dopamine Agonists G02CB03.N04BC06 DRD2_HUMAN -0.058 amphetamine 3007 DB00182 Adrenergic Agents.Adrenergic Uptake Inhibitors.Amphetamines.Central Nervous System Stimulants.Dopamine Agents.Dopamine Uptake Inhibitors.Sympathomimetics N06BA01.N06BA02 ADA1A_HUMAN ADA2A_HUMAN SC6A3_HUMAN CART_HUMAN TAAR1_HUMAN -0.058 tolterodine 5512 DB01036 Anti-Incontinence Agents.Antispasmodics.Genitourinary Smooth Muscle Relaxants.Muscarinic Antagonists G04BD07 ACM1_HUMAN ACM2_HUMAN ACM3_HUMAN -0.058 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.058 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.058 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN #### Component 44 (Correlation 0.533): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 0.5 NC1C(Br)CCCC1 (freq: 1) 0.5 NC1CC(Br)CCC1 (freq: 1) 0.5 Nc1c(Br)cccc1 (freq: 1) 0.5 Nc1cc(Br)ccc1 (freq: 1) # Non null, positive weight on side effects 0.833 blepharoconjunctivitis (freq: 6) 0.542 vitreous.detachment (freq: 7) 0.114 keratoconjunctivitis.sicca (freq: 9) # High scoring drugs (substructures) 59.532 brimonidine 2435 DB00484 Adrenergic alpha-Agonists.Antihypertensive Agents.EENT Drugs S01EA05 ADA2A_HUMAN ADA2B_HUMAN ADA2C_HUMAN -0.067 ivermectin 6435110 DB00602 Anthelmintics.Antinematodal Agents.Antiprotozoal Agents P02CF01 Not Available -0.067 simvastatin 54454 DB00641 Anticholesteremic Agents.Antilipemic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA01 IL6_HUMAN ICAM1_HUMAN MMP3_HUMAN IL8_HUMAN BMP2_HUMAN CCL2_HUMAN MMP9_HUMAN VEGFA_HUMAN TNR5_HUMAN MK03_HUMAN HMDH_HUMAN CASP3_HUMAN RHOA_HUMAN RAC1_HUMAN TNFC_HUMAN PPARA_HUMAN CODA1_HUMAN O00157_HUMAN THRB_HUMAN ANGT_HUMAN TNFA_HUMAN IFNG_HUMAN ITB2_HUMAN PAI1_HUMAN CP3A3_HUMAN -0.067 pravastatin 4889 DB00175 Anticholesteremic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA03 MRP2_HUMAN HMDH_HUMAN PGT1_HUMAN ENK13_HUMAN RAC1_HUMAN SO1B1_HUMAN -0.067 lovastatin 3962 DB00227 Anticholesteremic Agents.Antineoplastic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA02 HMDH_HUMAN -0.067 mifepristone 4196 DB00834 Abortifacient Agents, Steroidal.Contraceptives, Oral, Synthetic.Contraceptives, Postcoital, Synthetic.Hormone Antagonists.Luteolytic Agents.Menstruation-Inducing Agents G03XB01 PRGR_HUMAN GCR_HUMAN -0.067 megestrol 19090 DB00351 Antineoplastic Agents, Hormonal.Contraceptives, Oral, Synthetic G03AC05.G03DB02.G03DB04.L02AB01 PRGR_HUMAN ESR1_HUMAN -0.067 cyproterone 3015 DB04839 Androgen Antagonists Not Available ANDR_HUMAN -0.067 ICL670 5493381 DB01609 Iron Chelating Agents Not Available Not Available -0.067 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available -0.067 oxaprozin 4614 DB00991 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AE12 PGH2_HUMAN -0.067 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN -0.067 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN -0.067 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.067 cinoxacin 2762 DB00827 Anti-Infective Agents J01MB06 Not Available -0.067 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN -0.067 bumetanide 2471 DB00887 Diuretics.Diuretics, Sulfamyl.Sodium Potassium Chloride Symporter Inhibitors C03CA02 S12A1_HUMAN CFTR_HUMAN S12A2_HUMAN S12A4_HUMAN S12A5_HUMAN -0.067 proparacaine 4935 DB00807 Anesthetics, Local.Local Anesthetics N01BA04 SC10A_HUMAN -0.067 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available -0.067 telithromycin 3002190 DB00976 Anti-Bacterial Agents.Ketolides J01FA15 CP3A3_HUMAN -0.067 amcinonide 2133 DB00288 Corticosteroids, topical D07AC11 GCR_HUMAN ANXA1_HUMAN -0.067 naltrexone 4428 DB00704 Alcohol Antagonists.Anti-craving Agents.Depressants.Narcotic Antagonists.Opiate Antagonists N07BB04 OPRM_HUMAN TNFA_HUMAN OPRK_HUMAN OPRD_HUMAN -0.067 naloxone 4425 DB01183 Antinarcotic Agents.Depressants.Narcotic Antagonists.Opiate Antagonists V03AB15 OPRM_HUMAN ESR1_HUMAN CREB1_HUMAN OPRD_HUMAN -0.067 hydromorphone 3648 DB00327 Analgesics, Opioid.Narcotics N02AA03 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.067 oxycodone 4635 DB00497 Analgesics, Opioid.Antitussives.Narcotics.Opiate Agonists N02AA05 OPRM_HUMAN OPRK_HUMAN OPRD_HUMAN -0.067 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN -0.067 raloxifene 5035 DB00481 Antihypocalcemic Agents.Bone Density Conservation Agents.Estrogen Antagonists.Osteoporosis Prophylactic.Selective Estrogen Receptor Modulators G03XC01 ESR1_HUMAN ESR2_HUMAN -0.067 ethacrynic acid 3278 DB00903 Diuretics.Enzyme Inhibitors C03CC01 S12A1_HUMAN ALBU_HUMAN AT1A1_HUMAN GSTP1_HUMAN -0.067 ezetimibe 150311 DB00973 Anticholesteremic Agents.Cholesterol Absorption Inhibitors C10AX09 NPCL1_HUMAN AMPN_HUMAN SOAT1_HUMAN # High scoring drugs (side-effects) 17.292 brimonidine 2435 DB00484 Adrenergic alpha-Agonists.Antihypertensive Agents.EENT Drugs S01EA05 ADA2A_HUMAN ADA2B_HUMAN ADA2C_HUMAN 10.028 fluticasone 62924 DB00588 Adrenergic Agents.Anti-Allergic Agents.Anti-inflammatory Agents.Bronchodilator Agents.Dermatologic Agents D07AC17.R01AD08.R03BA05 CBG_HUMAN PA24A_HUMAN GCR_HUMAN 10.028 apraclonidine 2216 DB00964 Adrenergic alpha-Agonists.Antiglaucomic Agents.EENT Drugs.Ophthalmics S01EA03 ADA2A_HUMAN 10.028 levobunolol 3914 DB01210 Adrenergic beta-Antagonists.EENT Drugs.Sympatholytics S01ED03 ADRB1_HUMAN ADRB2_HUMAN 10.028 carteolol 2583 DB00521 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents.Sympatholytics C07AA15.S01ED05 ADRB2_HUMAN ADRB1_HUMAN 10.028 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN 7.136 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 5.999 clomiphene citrate 2800 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN 5.999 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN 5.999 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN 5.999 Ets 3154 DB00869 Antihypertensive Agents.Carbonic Anhydrase Inhibitors S01EC03 CAH2_HUMAN 5.999 travoprost 5282226 DB00287 Antiglaucoma preparations and miotics.Antihypertensive Agents.Ophthalmologicals.Prostaglandin analogues S01EE04 PF2R_HUMAN 1.009 erlotinib 176870 DB00530 Protein Kinase Inhibitors L01XE03 EGFR_HUMAN 1.009 bupropion 444 DB01156 Antidepressive Agents.Antidepressive Agents, Second-Generation.Dopamine Uptake Inhibitors N07BA02 SC6A3_HUMAN SC6A2_HUMAN 1.009 moxifloxacin 4259 DB00218 Anti-Bacterial Agents.Anti-Infective Agents.Quinolones J01MA14.S01AX22 TOP2A_HUMAN 1.009 ketoconazole 3823 DB01026 Antifungal Agents.Antifungals D01AC08.G01AF11.J02AB02 CP51A_HUMAN 1.009 trifluorothymidine 6256 DB00432 Antimetabolites.Antiviral Agents S01AD02 TYSY_HUMAN 1.009 oxybutynin 4634 DB01062 Anticholinergic Agents.Antispasmodics.Genitourinary Smooth Muscle Relaxants.Muscarinic Antagonists.Parasympatholytics G04BD04 ACM1_HUMAN ACM2_HUMAN ACM3_HUMAN 1.009 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.128 cerivastatin 2676 DB00439 Anticholesteremic Agents.Antilipemic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA06 HMDH_HUMAN -0.128 lovastatin 3962 DB00227 Anticholesteremic Agents.Antineoplastic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA02 HMDH_HUMAN -0.128 simvastatin 54454 DB00641 Anticholesteremic Agents.Antilipemic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA01 IL6_HUMAN ICAM1_HUMAN MMP3_HUMAN IL8_HUMAN BMP2_HUMAN CCL2_HUMAN MMP9_HUMAN VEGFA_HUMAN TNR5_HUMAN MK03_HUMAN HMDH_HUMAN CASP3_HUMAN RHOA_HUMAN RAC1_HUMAN TNFC_HUMAN PPARA_HUMAN CODA1_HUMAN O00157_HUMAN THRB_HUMAN ANGT_HUMAN TNFA_HUMAN IFNG_HUMAN ITB2_HUMAN PAI1_HUMAN CP3A3_HUMAN -0.128 pravastatin 4889 DB00175 Anticholesteremic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA03 MRP2_HUMAN HMDH_HUMAN PGT1_HUMAN ENK13_HUMAN RAC1_HUMAN SO1B1_HUMAN -0.128 fluvastatin 3403 DB01095 Anticholesteremic Agents.Antioxidants.Free Radical Scavengers.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA04 HMDH_HUMAN -0.128 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available -0.128 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN -0.128 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.128 retinoic acid 5538 DB00755 Antineoplastic Agents.Cell Stimulants and Proliferants.Keratolytic Agents D10AD01.D10AD04.D10AD51.D10BA01.L01XX14.L01XX22 RARG1_HUMAN RXRB_HUMAN AL1A1_HUMAN RARG2_HUMAN RAI3_HUMAN RXRG_HUMAN DAX1_HUMAN AL1A2_HUMAN TIG1_HUMAN -0.128 cyclophosphamide 2907 DB00531 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Antirheumatic Agents.Immunosuppressive Agents.Mutagens.Myeloablative Agonists L01AA01.L01DB07 Not Available # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.067 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.067 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.067 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.067 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.067 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.067 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.067 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.067 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.067 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.067 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.067 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.067 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.067 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.067 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.067 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.067 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.067 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.067 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.067 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.067 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.067 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.067 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.067 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.067 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.067 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN -0.067 oxcarbazepine 34312 DB00776 Anticonvulsants N03AF02 SCN5A_HUMAN -0.067 olopatadine 60865 DB00768 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Antihistamines.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating R01AC08.S01GX09 HRH1_HUMAN S10A1_HUMAN -0.067 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.067 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE # Low scoring drugs (side-effects) -0.128 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.128 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.128 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.128 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.128 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.128 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.128 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.128 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.128 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN -0.128 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN -0.128 alpha-methyl-p-tyrosine 3125 DB00765 Enzyme Inhibitors Not Available TY3H_HUMAN -0.128 galactose 206 DB03989 Not Available Not Available Not Available -0.128 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.128 zanamivir 5721 DB00558 Antiviral Agents.Enzyme Inhibitors.Neuraminidase Inhibitors J05AH01 Not Available -0.128 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.128 nalbuphine 4419 DB00844 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AF02 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.128 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.128 apomorphine 2215 DB00714 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists G04BE07.N04BC07 DRD2_HUMAN DRD1_HUMAN DRD4_HUMAN DRD3_HUMAN DRD5_HUMAN D1IP_HUMAN -0.128 trihexyphenidyl 5572 DB00376 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists N04AA01 ACM1_HUMAN -0.128 propoxyphene 10100 DB00647 Analgesics.Analgesics, Opioid.Antitussives.Narcotics N02AC04.N02AC54.N02AC74 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.128 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN -0.128 digoxin 3062 DB00390 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Cardiotonic Agents.Enzyme Inhibitors C01AA02.C01AA05.C01AA08.V03AB24 AT1A1_HUMAN SO1B1_HUMAN -0.128 methylergometrine 4140 DB00353 Oxytocics Not Available DRD1_HUMAN -0.128 meperidine 4058 DB00454 Adjuvants.Adjuvants, Anesthesia.Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists N02AB02 OPRK_HUMAN NMD3A_HUMAN -0.128 cabergoline 2512 DB00248 Antineoplastic Agents.Antiparkinson Agents.Dopamine Agonists G02CB03.N04BC06 DRD2_HUMAN -0.128 clonidine 2803 DB00575 Adrenergic alpha-Agonists.Analgesics.Antihypertensive Agents.Central Alpha-Agonists.Sympatholytics C02AC01.N02CX02.S01EA03.S01EA04 ADA2A_HUMAN NK2R_HUMAN -0.128 amphetamine 3007 DB00182 Adrenergic Agents.Adrenergic Uptake Inhibitors.Amphetamines.Central Nervous System Stimulants.Dopamine Agents.Dopamine Uptake Inhibitors.Sympathomimetics N06BA01.N06BA02 ADA1A_HUMAN ADA2A_HUMAN SC6A3_HUMAN CART_HUMAN TAAR1_HUMAN -0.128 tolterodine 5512 DB01036 Anti-Incontinence Agents.Antispasmodics.Genitourinary Smooth Muscle Relaxants.Muscarinic Antagonists G04BD07 ACM1_HUMAN ACM2_HUMAN ACM3_HUMAN -0.128 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN #### Component 4 (Correlation 0.529): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 OC1C(O)CCC1 (freq: 10) 0.008 >= 1 saturated or aromatic carbon-only ring size 9 (freq: 68) # Non null, positive weight on side effects 0.735 striae (freq: 27) 0.673 miliaria (freq: 21) 0.08 nasal.septum.perforation (freq: 8) # High scoring drugs (substructures) 9.392 ciclesonide 444033 DB01410 Anti-Allergic Agents.Glucocorticoids R03BA08 CBG_HUMAN 9.392 apolar 12536 DB01260 Anti-inflammatory Agents A07EA06.D07AB08.D07AC09.R01AD05.R03BA02.S01BA11 ANXA1_HUMAN 9.392 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN 9.392 halcinonide 3553 Not Available Not Available Not Available Not Available 9.392 flurandrenolone 3392 DB00846 Anti-inflammatory Agents.Glucocorticoids Not Available CBG_HUMAN PA24A_HUMAN 9.392 fluocinonide 3382 DB01047 Anti-Allergic Agents.Anti-inflammatory Agents.Glucocorticoids C05AA11.D07AC08 CBG_HUMAN PA24A_HUMAN 9.392 fluocinolone acetonide 3381 DB00591 Anti-inflammatory Agents.Antipruritics.Glucocorticoids C05AA10.D07AC04.S01BA15 CBG_HUMAN PA24A_HUMAN 9.392 flunisolide 3379 DB00180 Anti-Asthmatic Agents.Anti-inflammatory Agents R01AD04.R03BA03 CBG_HUMAN PA24A_HUMAN GCR_HUMAN 9.392 budesonide 2462 DB01222 Anti-inflammatory Agents.Bronchodilator Agents.Corticosteroids.Glucocorticoids A07EA06.D07AC09.R01AD05.R03BA02 GCR_HUMAN 9.392 amcinonide 2133 DB00288 Corticosteroids, topical D07AC11 GCR_HUMAN ANXA1_HUMAN -0.079 alclometasone 4630253 DB00240 Anti-inflammatory Agents.Antipruritic Agents.Corticosteroids.Glucocorticoids D07AB10.S01BA10 CBG_HUMAN ANXA1_HUMAN -0.079 cortisone 222786 DB01380 Anti-inflammatory Agents Not Available Not Available -0.079 mometasone 123620 DB00764 Anti-Allergic Agents.Anti-inflammatory Agents D07AC13.D07XC03.R01AD09.R03BA07 GCR_HUMAN ANXA1_HUMAN -0.079 fluticasone 62924 DB00588 Adrenergic Agents.Anti-Allergic Agents.Anti-inflammatory Agents.Bronchodilator Agents.Dermatologic Agents D07AC17.R01AD08.R03BA05 CBG_HUMAN PA24A_HUMAN GCR_HUMAN -0.079 prednicarbate 52421 DB01130 Anti Inflammatory.Anti-inflammatory Agents.Corticosteroid.Glucocorticoids.Steroidal D07AC18.V01AA03.V01AA07 ANXA1_HUMAN -0.079 halobetasol propionate 48175 DB00596 Anti-inflammatory Agents.Vasoconstrictor Agents D07AC21 ANXA1_HUMAN CBG_HUMAN -0.079 clobetasol 32797 DB01013 Anti-inflammatory Agents.Corticosteroids, topical.Glucocorticoids D07AD01 ANXA1_HUMAN -0.079 fludrocortisone 31378 DB00687 Adrenergic Agents.Anti-inflammatory Agents H02AA02 MCR_HUMAN -0.079 spironolactone 5267 DB00421 Aldosterone Antagonists.Diuretics C03DA01 AGTR1_HUMAN MCR_HUMAN -0.079 prednisone 4900 DB00635 Adrenergic Agents.Anti-inflammatory Agents.Antineoplastic Agents.Antineoplastic Agents, Hormonal.Glucocorticoids A07EA03.H02AB07.H02AB15 GCR_HUMAN ANXA1_HUMAN -0.079 prednisolone 4894 DB00860 Adrenergic Agents.Anti-inflammatory Agents.Antineoplastic Agents.Antineoplastic Agents, Hormonal.Glucocorticoids A07EA01.C05AA04.D07AA01.D07AA03.D07AC14.D07XA02.D10AA02.H02AB04.H02AB06.H02AB07.R01AD02.S01BA04.S01CB02.S02BA03.S03BA02 CBG_HUMAN -0.079 methylprednisolone 4159 DB00959 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Glucocorticoids.Neuroprotective Agents D07AA01.D07AC14.D10AA02.H02AB04 GCR_HUMAN ANXA1_HUMAN -0.079 cortisol 3640 DB00741 Anti-inflammatory Agents A01AC03.A07EA02.C05AA01.D07AA02.D07AB02.D07AB11.D07AC16.D07XA01.H02AB09.S01BA02.S01CB03.S02BA01 ANXA1_HUMAN GCR_HUMAN COLI_HUMAN SHBG_HUMAN NOS2A_HUMAN LOX5_HUMAN -0.079 fluorometholone 3384 DB00324 Anti-Allergic Agents.Anti-inflammatory Agents.Glucocorticoids C05AA06.D07AB06.D07XB04.D10AA01.S01BA07.S01CB05 PA24A_HUMAN CBG_HUMAN -0.079 flumethasone 3375 DB00223 Anti-inflammatory Agents.Glucocorticoids D07AC10 ANXA1_HUMAN -0.079 dexamethasone 3003 DB01234 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Antineoplastic Agents, Hormonal.Glucocorticoids A01AC02.C05AA09.D07AB19.D07XB05.D10AA03.H02AB02.R01AD03.S01BA01.S01CB01.S02BA06.S03BA01 GCR_HUMAN ANXA1_HUMAN NOS2A_HUMAN SDF1_HUMAN DAX1_HUMAN NFKB1_HUMAN -0.079 desoximetasone 3000 DB00547 Anti-inflammatory Agents.Glucocorticoids D07AC03.D07XC02 ANXA1_HUMAN -0.079 beclomethasone 2308 DB00394 Anti-Asthmatic Agents.Anti-inflammatory Agents.Antiarrhythmic Agents.Corticosteroids.Glucocorticoids A07EA07.D07AC15.R01AD01.R03BA01 CBG_HUMAN ANXA1_HUMAN -0.079 treprostinil 54786 DB00374 Antihypertensive Agents.Antithrombotic Agents.Vitamin K antagonists B01AC21 CCL23_HUMAN P2Y12_HUMAN PPARD_HUMAN # High scoring drugs (side-effects) 9.314 fluticasone 62924 DB00588 Adrenergic Agents.Anti-Allergic Agents.Anti-inflammatory Agents.Bronchodilator Agents.Dermatologic Agents D07AC17.R01AD08.R03BA05 CBG_HUMAN PA24A_HUMAN GCR_HUMAN 9.314 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN 9.314 mometasone 123620 DB00764 Anti-Allergic Agents.Anti-inflammatory Agents D07AC13.D07XC03.R01AD09.R03BA07 GCR_HUMAN ANXA1_HUMAN 8.465 fluocinolone acetonide 3381 DB00591 Anti-inflammatory Agents.Antipruritics.Glucocorticoids C05AA10.D07AC04.S01BA15 CBG_HUMAN PA24A_HUMAN 8.465 alclometasone 4630253 DB00240 Anti-inflammatory Agents.Antipruritic Agents.Corticosteroids.Glucocorticoids D07AB10.S01BA10 CBG_HUMAN ANXA1_HUMAN 8.465 prednicarbate 52421 DB01130 Anti Inflammatory.Anti-inflammatory Agents.Corticosteroid.Glucocorticoids.Steroidal D07AC18.V01AA03.V01AA07 ANXA1_HUMAN 8.465 halobetasol propionate 48175 DB00596 Anti-inflammatory Agents.Vasoconstrictor Agents D07AC21 ANXA1_HUMAN CBG_HUMAN 8.465 clobetasol 32797 DB01013 Anti-inflammatory Agents.Corticosteroids, topical.Glucocorticoids D07AD01 ANXA1_HUMAN 8.465 apolar 12536 DB01260 Anti-inflammatory Agents A07EA06.D07AB08.D07AC09.R01AD05.R03BA02.S01BA11 ANXA1_HUMAN 8.465 cortisol 3640 DB00741 Anti-inflammatory Agents A01AC03.A07EA02.C05AA01.D07AA02.D07AB02.D07AB11.D07AC16.D07XA01.H02AB09.S01BA02.S01CB03.S02BA01 ANXA1_HUMAN GCR_HUMAN COLI_HUMAN SHBG_HUMAN NOS2A_HUMAN LOX5_HUMAN 8.465 halcinonide 3553 Not Available Not Available Not Available Not Available 8.465 flurandrenolone 3392 DB00846 Anti-inflammatory Agents.Glucocorticoids Not Available CBG_HUMAN PA24A_HUMAN 8.465 fluocinonide 3382 DB01047 Anti-Allergic Agents.Anti-inflammatory Agents.Glucocorticoids C05AA11.D07AC08 CBG_HUMAN PA24A_HUMAN 8.465 flumethasone 3375 DB00223 Anti-inflammatory Agents.Glucocorticoids D07AC10 ANXA1_HUMAN 8.465 dexamethasone 3003 DB01234 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Antineoplastic Agents, Hormonal.Glucocorticoids A01AC02.C05AA09.D07AB19.D07XB05.D10AA03.H02AB02.R01AD03.S01BA01.S01CB01.S02BA06.S03BA01 GCR_HUMAN ANXA1_HUMAN NOS2A_HUMAN SDF1_HUMAN DAX1_HUMAN NFKB1_HUMAN 8.465 desoximetasone 3000 DB00547 Anti-inflammatory Agents.Glucocorticoids D07AC03.D07XC02 ANXA1_HUMAN 8.465 amcinonide 2133 DB00288 Corticosteroids, topical D07AC11 GCR_HUMAN ANXA1_HUMAN 8.465 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 4.884 beclomethasone 2308 DB00394 Anti-Asthmatic Agents.Anti-inflammatory Agents.Antiarrhythmic Agents.Corticosteroids.Glucocorticoids A07EA07.D07AC15.R01AD01.R03BA01 CBG_HUMAN ANXA1_HUMAN 4.884 budesonide 2462 DB01222 Anti-inflammatory Agents.Bronchodilator Agents.Corticosteroids.Glucocorticoids A07EA06.D07AC09.R01AD05.R03BA02 GCR_HUMAN 4.187 ursodeoxycholic acid 5645 DB01586 Cholagogues and Choleretics A05AA02 AK1C2_HUMAN 4.187 8-methoxypsoralen 4114 DB00553 Antineoplastic Agents.Cross-Linking Reagents.Photosensitizing Agents.Pigmenting Agents D05AD02.D05BA02 CP2A6_HUMAN 4.187 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 4.035 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 4.035 bleomycin 72467 DB00290 Antibiotics, Antineoplastic.Antimetabolites L01DC01 DNL3_HUMAN DNL1_HUMAN 4.035 fludrocortisone 31378 DB00687 Adrenergic Agents.Anti-inflammatory Agents H02AA02 MCR_HUMAN 4.035 prednisolone 4894 DB00860 Adrenergic Agents.Anti-inflammatory Agents.Antineoplastic Agents.Antineoplastic Agents, Hormonal.Glucocorticoids A07EA01.C05AA04.D07AA01.D07AA03.D07AC14.D07XA02.D10AA02.H02AB04.H02AB06.H02AB07.R01AD02.S01BA04.S01CB02.S02BA03.S03BA02 CBG_HUMAN 4.035 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN 4.035 donepezil 3152 DB00843 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA02 ACES_HUMAN 5HT2A_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.109 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN -0.109 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.109 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.109 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.109 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.109 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.109 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.109 chlordiazepoxide 2712 DB00475 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA02 GBRA1_HUMAN -0.109 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.109 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.109 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.109 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.109 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.109 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.109 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.109 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.109 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.109 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.109 estazolam 3261 DB01215 Anti-anxiety Agents.Anticonvulsants.GABA Modulators N05CD04 BZRP_HUMAN -0.109 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.109 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.109 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.109 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.109 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.109 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.109 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.109 ketotifen 3827 DB00920 Anti-Allergic Agents.Antipruritics.Histamine H1 Antagonists R06AX17.S01GX08 PDE7A_HUMAN HRH1_HUMAN PDE7B_HUMAN -0.109 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.109 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN # Low scoring drugs (side-effects) -0.242 chlorambucil 2708 DB00291 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AA02 Not Available -0.242 sulfadiazine 5215 DB00359 Anti-Infective Agents.Anti-Infectives.Antiprotozoal Agents.Antiprotozoals.Coccidiostats D06BA01.J01EC02 Not Available -0.242 5-fluorocytosine 3366 DB01099 Antifungal Agents.Antifungals.Antimetabolites D01AE21.J02AX01 DNMT1_HUMAN -0.242 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.242 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN -0.242 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.242 oxazepam 4616 DB00842 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05BA04 GBRA1_HUMAN ALBU_HUMAN -0.242 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.242 fluoxetine 3386 DB00472 Antidepressants, Second-Generation.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB03 SC6A4_HUMAN -0.242 paroxetine 4691 DB00715 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB05 SC6A4_HUMAN SC6A2_HUMAN 5HT2A_HUMAN -0.242 sertraline 5203 DB01104 Antidepressants.Antidepressive Agents.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB06 SC6A4_HUMAN CP3A3_HUMAN 5HT1A_HUMAN -0.242 bicarbonate 767 DB01390 Antidiarrheals Not Available Not Available -0.242 promethazine 4927 DB01069 Anti-Allergic Agents.Antipruritics.Histamine H1 Antagonists.Phenothiazine Derivatives D04AA10.R06AD02.R06AD05 CALM_HUMAN DRD2_HUMAN HRH1_HUMAN ACM4_HUMAN ACM1_HUMAN ACM5_HUMAN ADA1A_HUMAN 5HT2A_HUMAN ACM2_HUMAN ACM3_HUMAN -0.242 lithium 28112 DB01356 Not Available D11AX04.N05AN01 IMPA2_HUMAN IMPA1_HUMAN CTNB1_HUMAN GSK3B_HUMAN INPP_HUMAN -0.242 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.242 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.242 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN -0.242 valacyclovir 5647 DB00577 Antiviral Agents.Prodrugs J05AB11 Not Available -0.242 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.242 BCNU 2578 DB00262 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AD01 GSHR_HUMAN -0.242 memantine 4054 DB01043 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agents.Excitatory Amino Acid Antagonists N06DX01 NMD3A_HUMAN NMDE1_HUMAN NMDE2_HUMAN -0.242 pentobarbital 4737 DB00312 Adjuvants, Anesthesia.Barbiturates.GABA Modulators.Hypnotics and Sedatives N05CA01 GBRA1_HUMAN -0.242 DCF 4739 DB00552 Antibiotics.Antineoplastic Agents.Enzyme Inhibitors.Immunosuppressive Agents L01XX08 ADA_HUMAN -0.242 secobarbital 5193 DB00418 Adjuvants.Adjuvants, Anesthesia.Barbiturates.GABA Modulators.Hypnotics and Sedatives N05CA06 GBRA1_HUMAN -0.242 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.242 methsuximide 6476 DB05246 Anticonvulsants Not Available Not Available -0.242 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -0.242 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.242 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN #### Component 34 (Correlation 0.519): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 2 I (freq: 13) 0.004 C(~C)(~I) (freq: 13) 0.004 C-I (freq: 13) # Non null, positive weight on side effects 0.757 choking (freq: 14) 0.649 transverse.myelitis (freq: 7) 0.079 sneezing (freq: 51) 0.001 visual.halos (freq: 1) 0.001 corneal.degeneration (freq: 1) 0.001 paroxysmal.ventricular.tachycardia (freq: 1) 0.001 keratoderma (freq: 1) # High scoring drugs (substructures) 8.265 Hexabrix 320 3742 Not Available Not Available Not Available Not Available 8.265 ioversol 3741 Not Available Not Available Not Available Not Available 8.265 sodium iothalamate 3737 Not Available Not Available Not Available Not Available 8.265 iopromide 3736 Not Available Not Available Not Available Not Available 8.265 iopamidol 3734 Not Available Not Available Not Available Not Available 8.265 iohexol 3730 DB01362 Contrast Agents.Contrast Media V08AB02 Not Available 8.265 iodixanol 3724 DB01249 Contrast Media V08AB09 Not Available 8.265 iothalamate 2140 DB00271 Contrast Media V08AA01.V08AA04 Not Available 8.265 iodipamide 3739 DB04711 Contrast Media Not Available ALBU_HUMAN 8.265 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN 8.265 thyroxine 853 DB00509 Antihyperlipidemics C10AX01.H03AA01 Not Available 8.265 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN 8.198 iodine 807 Not Available Not Available Not Available Not Available -0.056 5-iodo-2°-deoxyuridine 3687 DB00249 Antiviral Agents.Nucleic Acid Synthesis Inhibitors D06BB01.J05AB02.S01AD01 Not Available -0.123 ifosfamide 3690 DB01181 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Immunosuppressive Agents L01AA06 DNMT1_HUMAN -0.123 cyclophosphamide 2907 DB00531 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Antirheumatic Agents.Immunosuppressive Agents.Mutagens.Myeloablative Agonists L01AA01.L01DB07 Not Available -0.123 thiotepa 5453 DB04572 Not Available Not Available Not Available -0.123 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available -0.123 vitamin B12 2891 DB00115 Antianemic Agents.Essential Vitamin.Vitamins (Vitamin B Complex) B03BA01.B03BB01 AMNLS_HUMAN TCO1_HUMAN MTRR_HUMAN TCO2_HUMAN MMAA_HUMAN MMAB_HUMAN CUBN_HUMAN MUTA_HUMAN MMAC_HUMAN -0.123 hydroxocobalamin 4479097 DB00200 Anti-anemic Agents.Hematinics.Nutritional Supplement.Vitamin B Complex B03BA03.V03AB33 MMAC_HUMAN TCO2_HUMAN MMAA_HUMAN AMNLS_HUMAN TCO1_HUMAN MUTA_HUMAN MTRR_HUMAN MMAB_HUMAN METH_HUMAN CUBN_HUMAN -0.123 Mn-DPDP 3086672 Not Available Not Available Not Available Not Available -0.123 fosinopril 3419 DB00492 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA09 ACET_HUMAN ACE_HUMAN -0.123 TDF 5481350 DB00300 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF07 Not Available -0.123 adefovir dipivoxil 60871 DB00718 Antiviral Agents.Reverse Transcriptase Inhibitors J05AF08 Not Available -0.123 fosamprenavir 131536 DB01319 Anti-HIV Agents.HIV Protease Inhibitors.Prodrugs J05AE07 Not Available -0.123 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.123 malathion 4004 DB00772 Cholinesterase Inhibitors.Insecticides P03AX03 Not Available -0.123 echothiophate 10548 DB01057 Cholinesterase Inhibitors.Miotics.Parasympathomimetics Not Available CHLE_HUMAN -0.123 letrozole 3902 DB01006 Antineoplastic Agents.Aromatase Inhibitors L02BG04 ESR1_HUMAN ERBB2_HUMAN CP19A_HUMAN # High scoring drugs (side-effects) 13.57 iopamidol 3734 Not Available Not Available Not Available Not Available 13.57 Hexabrix 320 3742 Not Available Not Available Not Available Not Available 13.57 sodium iothalamate 3737 Not Available Not Available Not Available Not Available 13.57 iothalamate 2140 DB00271 Contrast Media V08AA01.V08AA04 Not Available 7.16 penicillin G 2349 DB01053 Anti-Bacterial Agents.Penicillins J01CE01.J01CE02.J01CE10.S01AA14 Not Available 7.16 5-aminosalicylic acid 4075 DB00244 Anti-Inflammatory Agents, Non-Steroidal A07EC02 PGH1_HUMAN PGH2_HUMAN 7.16 sulfasalazine 5353980 DB00795 Anti-Infective Agents.Anti-Inflammatory Agents, Non-Steroidal.Antirheumatic Agents.Gastrointestinal Agents.Sulfonamides A07EC01 THIL_HUMAN XCT_HUMAN 6.237 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN 6.237 ioversol 3741 Not Available Not Available Not Available Not Available 6.237 salmeterol 5152 DB00938 Adrenergic beta-Agonists.Bronchodilator Agents.Sympathomimetic R03AC12 ADRB2_HUMAN 5.899 progesterone 4920 DB00396 Contraceptives.Progestins G03AC06.G03DA02.G03DA03.G03DA04.L02AB02 PRGR_HUMAN ESR1_HUMAN CP17A_HUMAN 5.899 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN 5.899 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN 5.899 eletriptan 77993 DB00216 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC06 5HT1D_HUMAN 5HT7R_HUMAN 5HT1A_HUMAN 5HT1E_HUMAN 5HT2B_HUMAN 5HT1F_HUMAN 5HT1B_HUMAN 5.899 thyroxine 853 DB00509 Antihyperlipidemics C10AX01.H03AA01 Not Available 5.899 diazoxide 3019 DB01119 Antihypertensive Agents.Diuretics, Thiazide.Vasodilator Agents C02DA01.V03AH01 S12A3_HUMAN CAH1_HUMAN CAH2_HUMAN CAH4_HUMAN KCMA1_HUMAN AT1A1_HUMAN IRK11_HUMAN 5.899 15-methyl-PGF2alpha 5229711 DB00429 Abortifacient Agents, Nonsteroidal.Oxytocics G02AD04 PE2R1_HUMAN 0.165 cyclophosphamide 2907 DB00531 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Antirheumatic Agents.Immunosuppressive Agents.Mutagens.Myeloablative Agonists L01AA01.L01DB07 Not Available 0.165 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 0.165 iopromide 3736 Not Available Not Available Not Available Not Available 0.165 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN 0.165 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN 0.165 capecitabine 60953 DB01101 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Prodrugs L01BC06 TYSY_HUMAN DPYD_HUMAN 0.165 almotriptan 123606 DB00918 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC05 5HT1D_HUMAN 5HT1B_HUMAN 0.165 naltrexone 4428 DB00704 Alcohol Antagonists.Anti-craving Agents.Depressants.Narcotic Antagonists.Opiate Antagonists N07BB04 OPRM_HUMAN TNFA_HUMAN OPRK_HUMAN OPRD_HUMAN 0.165 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN 0.165 bupropion 444 DB01156 Antidepressive Agents.Antidepressive Agents, Second-Generation.Dopamine Uptake Inhibitors N07BA02 SC6A3_HUMAN SC6A2_HUMAN 0.165 aztreonam 2274 DB00355 Anti-Bacterial Agents J01DF01 Not Available 0.165 cromolyn 27686 DB01003 Anti-Asthmatic Agents A07EB01.R01AC01.R03BC01.S01GX01 KCMA1_HUMAN S100P_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.123 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.123 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.123 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.123 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.123 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.123 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.123 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.123 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.123 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.123 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.123 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.123 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.123 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.123 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.123 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.123 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.123 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.123 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.123 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.123 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.123 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.123 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.123 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.123 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.123 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.123 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.123 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.123 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.123 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN # Low scoring drugs (side-effects) -0.173 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.173 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.173 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.173 N-0437 57537 Not Available Not Available Not Available Not Available -0.173 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.173 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.173 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.173 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.173 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.173 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.173 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.173 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.173 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.173 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.173 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.173 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.173 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.173 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.173 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.173 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.173 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.173 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.173 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.173 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN -0.173 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN -0.173 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN -0.173 alpha-methyl-p-tyrosine 3125 DB00765 Enzyme Inhibitors Not Available TY3H_HUMAN -0.173 galactose 206 DB03989 Not Available Not Available Not Available -0.173 pyridostigmine 4991 DB00545 Antimyasthenics.Cholinesterase Inhibitors.Parasympathomimetics N07AA02 ACES_HUMAN #### Component 56 (Correlation 0.519): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 2 unsaturated non-aromatic carbon-only ring size 6 (freq: 8) 0.008 N-N-C-N-[#1] (freq: 12) # Non null, positive weight on side effects 0.737 sickle.cell.disease (freq: 1) 0.672 pelvic.cellulitis (freq: 1) 0.066 cirrhosis (freq: 27) 0.013 polymyalgia.rheumatica (freq: 10) # High scoring drugs (substructures) 10.55 ICL670 5493381 DB01609 Iron Chelating Agents Not Available Not Available 10.481 simvastatin 54454 DB00641 Anticholesteremic Agents.Antilipemic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA01 IL6_HUMAN ICAM1_HUMAN MMP3_HUMAN IL8_HUMAN BMP2_HUMAN CCL2_HUMAN MMP9_HUMAN VEGFA_HUMAN TNR5_HUMAN MK03_HUMAN HMDH_HUMAN CASP3_HUMAN RHOA_HUMAN RAC1_HUMAN TNFC_HUMAN PPARA_HUMAN CODA1_HUMAN O00157_HUMAN THRB_HUMAN ANGT_HUMAN TNFA_HUMAN IFNG_HUMAN ITB2_HUMAN PAI1_HUMAN CP3A3_HUMAN 10.481 pravastatin 4889 DB00175 Anticholesteremic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA03 MRP2_HUMAN HMDH_HUMAN PGT1_HUMAN ENK13_HUMAN RAC1_HUMAN SO1B1_HUMAN 10.481 lovastatin 3962 DB00227 Anticholesteremic Agents.Antineoplastic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA02 HMDH_HUMAN 10.481 mifepristone 4196 DB00834 Abortifacient Agents, Steroidal.Contraceptives, Oral, Synthetic.Contraceptives, Postcoital, Synthetic.Hormone Antagonists.Luteolytic Agents.Menstruation-Inducing Agents G03XB01 PRGR_HUMAN GCR_HUMAN 10.481 megestrol 19090 DB00351 Antineoplastic Agents, Hormonal.Contraceptives, Oral, Synthetic G03AC05.G03DB02.G03DB04.L02AB01 PRGR_HUMAN ESR1_HUMAN 10.481 cyproterone 3015 DB04839 Androgen Antagonists Not Available ANDR_HUMAN 10.481 ivermectin 6435110 DB00602 Anthelmintics.Antinematodal Agents.Antiprotozoal Agents P02CF01 Not Available -0.027 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.027 tegaserod 5487301 DB01079 Gastrointestinal Agents.Serotonin Agonists A03AE02 5HT1D_HUMAN 5HT4R_HUMAN 5HT1A_HUMAN SC6A4_HUMAN 5HT2B_HUMAN -0.027 tolazamide 5503 DB00839 Hypoglycemic Agents A10BB05 IRK1_HUMAN -0.027 gliclazide 3475 DB01120 Hypoglycemic Agents.Sulfonylureas A10BB09 IRK1_HUMAN ABCC8_HUMAN ALBU_HUMAN VEGFA_HUMAN -0.027 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available -0.027 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN -0.027 acetazolamide 1986 DB00819 Anticonvulsants.Carbonic Anhydrase Inhibitors.Diuretics S01EC01 CAH1_HUMAN AQP1_HUMAN CAH12_HUMAN CAH2_HUMAN CAH14_MOUSE -0.027 hydralazine 3637 DB01275 Antihypertensive Agents.Vasodilator Agents C02DB01.C02DB02 AOC3_HUMAN P4HA1_HUMAN -0.027 streptozotocin 5300 DB00428 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01AD04 Not Available -0.027 CCNU 3950 DB01206 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AD02 Not Available -0.027 BCNU 2578 DB00262 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AD01 GSHR_HUMAN -0.096 sulindac 5352 DB00605 Anti-Inflammatory Agents, Non-Steroidal.Antineoplastic Agents.Cyclooxygenase Inhibitors M01AB02 PDE2A_HUMAN PGH2_HUMAN RASH_HUMAN EGF_HUMAN ALBU_HUMAN MMP2_HUMAN ALDR_HUMAN PGH1_HUMAN MK03_HUMAN PPARD_HUMAN -0.096 biperiden 2381 DB00810 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists.Parasympatholytics N04AA02 ACHA2_HUMAN ACM1_HUMAN -0.096 abacavir 1971 DB01048 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF06 Not Available -0.096 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN -0.096 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN -0.096 granisetron 3510 DB00889 Antiemetics.Serotonin Antagonists A04AA02 5HT3R_HUMAN 5HT6R_HUMAN -0.096 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.096 iloprost 5311181 DB01088 Antihypertensive Agents B01AC11 PE2R2_HUMAN PI2R_HUMAN TPA_HUMAN PDE4A_HUMAN -0.096 benazepril 2311 DB00542 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA07 ACET_HUMAN ACE_HUMAN -0.096 oxcarbazepine 34312 DB00776 Anticonvulsants N03AF02 SCN5A_HUMAN # High scoring drugs (side-effects) 22.296 ICL670 5493381 DB01609 Iron Chelating Agents Not Available Not Available 19.97 mifepristone 4196 DB00834 Abortifacient Agents, Steroidal.Contraceptives, Oral, Synthetic.Contraceptives, Postcoital, Synthetic.Hormone Antagonists.Luteolytic Agents.Menstruation-Inducing Agents G03XB01 PRGR_HUMAN GCR_HUMAN 0.448 pravastatin 4889 DB00175 Anticholesteremic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA03 MRP2_HUMAN HMDH_HUMAN PGT1_HUMAN ENK13_HUMAN RAC1_HUMAN SO1B1_HUMAN 0.448 cerivastatin 2676 DB00439 Anticholesteremic Agents.Antilipemic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA06 HMDH_HUMAN 0.448 lovastatin 3962 DB00227 Anticholesteremic Agents.Antineoplastic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA02 HMDH_HUMAN 0.448 simvastatin 54454 DB00641 Anticholesteremic Agents.Antilipemic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA01 IL6_HUMAN ICAM1_HUMAN MMP3_HUMAN IL8_HUMAN BMP2_HUMAN CCL2_HUMAN MMP9_HUMAN VEGFA_HUMAN TNR5_HUMAN MK03_HUMAN HMDH_HUMAN CASP3_HUMAN RHOA_HUMAN RAC1_HUMAN TNFC_HUMAN PPARA_HUMAN CODA1_HUMAN O00157_HUMAN THRB_HUMAN ANGT_HUMAN TNFA_HUMAN IFNG_HUMAN ITB2_HUMAN PAI1_HUMAN CP3A3_HUMAN 0.448 fluvastatin 3403 DB01095 Anticholesteremic Agents.Antioxidants.Free Radical Scavengers.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA04 HMDH_HUMAN 0.325 diclofenac 3032 DB00586 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) D11AX18.M01AB05.M02AA15.S01BC03 PGH1_HUMAN PGH2_HUMAN TTHY_HUMAN 0.325 methotrexate 4112 DB00563 Abortifacient Agents.Abortifacient Agents, Nonsteroidal.Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Folic Acid Antagonists.Immunosuppressive Agents.Nucleic Acid Synthesis Inhibitors L01BA01.L04AX03 DYR_HUMAN ALBU_HUMAN 0.325 sulfasalazine 5353980 DB00795 Anti-Infective Agents.Anti-Inflammatory Agents, Non-Steroidal.Antirheumatic Agents.Gastrointestinal Agents.Sulfonamides A07EC01 THIL_HUMAN XCT_HUMAN 0.325 tizanidine 5487 DB00697 Adrenergic alpha-Agonists.Analgesics.Anticonvulsants.Muscle Relaxants.Muscle Relaxants, Central.Parasympatholytics.Skeletal Muscle Relaxants M03BX02 ADA2A_HUMAN 0.325 bosentan 104865 DB00559 Antihypertensive Agents C02KX01 EDNRB_HUMAN EDNRA_HUMAN ABCBB_HUMAN 0.325 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN 0.325 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN 0.325 rabeprazole 5029 DB01129 Anti-Ulcer Agents.Enzyme Inhibitors A02BC04 ATP4B_HUMAN ATP4A_HUMAN 0.325 acamprosate 71158 DB00659 Alcohol Deterrents N07BB03 NMD3A_HUMAN MGR5_HUMAN MGR1_HUMAN MGR2_HUMAN MGR3_HUMAN 0.325 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN 0.325 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 0.325 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN 0.325 5-aminosalicylic acid 4075 DB00244 Anti-Inflammatory Agents, Non-Steroidal A07EC02 PGH1_HUMAN PGH2_HUMAN 0.325 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN 0.325 ads 5462337 DB01250 Anti-Inflammatory Agents, Non-Steroidal.Gastrointestinal Agents A07EC03 Not Available 0.325 cyproterone 3015 DB04839 Androgen Antagonists Not Available ANDR_HUMAN 0.325 chlorpromazine 2726 DB00477 Antiemetics.Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AA01 DRD2_HUMAN 5HT2A_HUMAN ALBU_HUMAN 0.325 torasemide 41781 DB00214 Antihypertensive Agents.Diuretics C03CA01.C03CA04 S12A1_HUMAN 0.325 fenofibrate 3339 DB01039 Antilipemic Agents.Fribic Acid Derivatives C10AB05 PPARA_HUMAN O43923_HUMAN 0.325 TMC114 213039 DB01264 Antiviral Agents.HIV Protease Inhibitors J05AE10 Not Available 0.325 balsalazide 5362070 DB01014 Anti-Inflammatory Agents, Non-Steroidal.Anti-Ulcer Agents.Gastrointestinal Agents A07EC04 PGH1_HUMAN PGH2_HUMAN 0.062 iodine 807 Not Available Not Available Not Available Not Available # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.096 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.096 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.096 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.096 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.096 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.096 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.096 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.096 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.096 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.096 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.096 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.096 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.096 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.096 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.096 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.096 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.096 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.096 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.096 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.096 lactate 612 DB04398 Not Available Not Available Not Available -0.096 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.096 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.096 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.096 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.096 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.096 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.096 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.096 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.096 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN # Low scoring drugs (side-effects) -0.06 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.06 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.06 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.06 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.06 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.06 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.06 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.06 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.06 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.06 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.06 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.06 lactate 612 DB04398 Not Available Not Available Not Available -0.06 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.06 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.06 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.06 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.06 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.06 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.06 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.06 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.06 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.06 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.06 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.06 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.06 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.06 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.06 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.06 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.06 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN #### Component 16 (Correlation 0.516): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 O=C-C-C-C-C(=O)-C (freq: 14) 0.008 O=C-C-C-C-C=O (freq: 46) # Non null, positive weight on side effects 0.925 anaphylactoid.purpura (freq: 6) 0.34 cold.intolerance (freq: 3) 0.157 Periapical.abscess (freq: 1) 0.067 pseudotumor.cerebri (freq: 26) # High scoring drugs (substructures) 7.931 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available 7.931 cortisone 222786 DB01380 Anti-inflammatory Agents Not Available Not Available 7.931 prednisone 4900 DB00635 Adrenergic Agents.Anti-inflammatory Agents.Antineoplastic Agents.Antineoplastic Agents, Hormonal.Glucocorticoids A07EA03.H02AB07.H02AB15 GCR_HUMAN ANXA1_HUMAN 7.931 tetracycline 5412 DB00759 Anti-Bacterial Agents.Antiprotozoals.Protein Synthesis Inhibitors.Tetracyclines A01AB13.A01AB21.D06AA02.D06AA03.D06AA04.G01AA07.J01AA03.J01AA06.J01AA07.J01AA09.S01AA02.S01AA04.S01AA09.S02AA08.S03AA02 PRIO_HUMAN 7.931 oxytetracycline 4645 DB00595 Anti-Bacterial Agents.Tetracyclines D06AA03.G01AA07.J01AA06.S01AA04 Not Available 7.931 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN 7.931 doxycycline 3161 DB00254 Anti-Bacterial Agents.Antimalarials.Tetracyclines A01AB22.J01AA02 Not Available 7.931 demeclocycline 2983 DB00618 Anti-Bacterial Agents.Tetracyclines D06AA01.J01AA01 Not Available 7.931 nedocromil sodium 50294 DB00716 Anti-Allergic Agents.Anti-Asthmatic Agents.Anti-inflammatory Agents R01AC07.R03BC03.S01GX04 CLTR1_HUMAN CLTR2_HUMAN PD2R_HUMAN HRH1_HUMAN FPR1_HUMAN 7.931 warfarin 6691 DB00682 Anticoagulants.Coumarin and Indandione Derivatives.Rodenticides B01AA03 VKOR1_HUMAN THRB_HUMAN VKORL_HUMAN 7.931 griseofulvin 3512 DB00400 Antibacterial Agents.Antibiotics, Antifungal D01AA08.D01BA01 Not Available 7.931 flavoxate 3354 DB01148 Parasympatholytics G04BD02 ACM1_HUMAN ACM2_HUMAN 7.931 rifabutin 5361912 DB00615 Anti-Bacterial Agents.Antibiotics, Antitubercular J04AB04 HS90A_HUMAN ENPL_HUMAN 7.931 nystatin 3468412 DB00646 Anti-Bacterial Agents.Antifungal Agents.Ionophores A07AA02.D01AA01.G01AA01 Not Available -0.092 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available -0.092 nimodipine 4497 DB00393 Antihypertensive Agents.Calcium Channel Blockers.Vasodilator Agents C08CA06 CCG1_HUMAN -0.092 nifedipine 4485 DB01115 Calcium Channel Blockers.Dihydropyridines.Tocolytic Agents.Vasodilator Agents C08CA05 CAC2D_HUMAN -0.092 nicardipine 4473 DB00622 Antiarrhythmic Agents.Antihypertensive Agents.Calcium Channel Blockers.Dihydropyridines.Vasodilator Agents C08CA04 CAC1C_HUMAN MDR1_HUMAN ABCG2_HUMAN -0.092 isradipine 3784 DB00270 Antihypertensive Agents.Calcium Channel Blockers.Vasodilator Agents C08CA03 CAC2D_HUMAN CAC1C_HUMAN -0.092 raltitrexed 104758 DB00293 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Enzyme Inhibitors.Folic Acid Antagonists L01BA03 TYSY_HUMAN -0.092 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN -0.092 pemetrexed 60843 DB00642 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Enzyme Inhibitors.Folic Acid Antagonists L01BA04 TYSY_HUMAN DYR_HUMAN O14659_HUMAN PUR2_HUMAN -0.092 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.092 buserelin 42615 Not Available Not Available Not Available Not Available -0.092 DDAVP 27991 DB00035 Antidiuretic Agents.Hemostatics.Renal Agents H01BA02 V1AR_HUMAN V1BR_HUMAN -0.092 oxytocin 5771 DB00107 Anti-tocolytic Agents.Labor Induction Agents.Oxytocics H01BB01.H01BB02 NEU1_HUMAN PPCE_HUMAN -0.092 thalidomide 5426 DB01041 Angiogenesis Inhibitors.Immunosuppressive Agents.Leprostatic Agents.Teratogens L04AX02 TNFA_HUMAN NFKB1_HUMAN PGH2_HUMAN -0.092 prazosin 4893 DB00457 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Antihypertensive Agents C02CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN -0.092 methotrexate 4112 DB00563 Abortifacient Agents.Abortifacient Agents, Nonsteroidal.Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Folic Acid Antagonists.Immunosuppressive Agents.Nucleic Acid Synthesis Inhibitors L01BA01.L04AX03 DYR_HUMAN ALBU_HUMAN # High scoring drugs (side-effects) 17.427 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN 11.566 demeclocycline 2983 DB00618 Anti-Bacterial Agents.Tetracyclines D06AA01.J01AA01 Not Available 11.566 oxytetracycline 4645 DB00595 Anti-Bacterial Agents.Tetracyclines D06AA03.G01AA07.J01AA06.S01AA04 Not Available 11.169 diclofenac 3032 DB00586 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) D11AX18.M01AB05.M02AA15.S01BC03 PGH1_HUMAN PGH2_HUMAN TTHY_HUMAN 11.169 clopidogrel 2806 DB00758 Antiplatelet Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors B01AC04 P2Y12_HUMAN CP3A3_HUMAN LYAM3_HUMAN 11.169 tetracycline 5412 DB00759 Anti-Bacterial Agents.Antiprotozoals.Protein Synthesis Inhibitors.Tetracyclines A01AB13.A01AB21.D06AA02.D06AA03.D06AA04.G01AA07.J01AA03.J01AA06.J01AA07.J01AA09.S01AA02.S01AA04.S01AA09.S02AA08.S03AA02 PRIO_HUMAN 5.748 buspirone 2477 DB00490 Anti-anxiety Agents.Anxiolytics sedatives and hypnotics.Serotonin Agonists N05BE01 5HT1A_HUMAN DRD2_HUMAN 5.748 warfarin 6691 DB00682 Anticoagulants.Coumarin and Indandione Derivatives.Rodenticides B01AA03 VKOR1_HUMAN THRB_HUMAN VKORL_HUMAN 4.555 doxycycline 3161 DB00254 Anti-Bacterial Agents.Antimalarials.Tetracyclines A01AB22.J01AA02 Not Available 0.284 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available 0.284 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 0.284 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN 0.284 dexamethasone 3003 DB01234 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Antineoplastic Agents, Hormonal.Glucocorticoids A01AC02.C05AA09.D07AB19.D07XB05.D10AA03.H02AB02.R01AD03.S01BA01.S01CB01.S02BA06.S03BA01 GCR_HUMAN ANXA1_HUMAN NOS2A_HUMAN SDF1_HUMAN DAX1_HUMAN NFKB1_HUMAN 0.284 gentamicin 3467 DB00798 Anti-Bacterial Agents.Protein Synthesis Inhibitors D06AX07.J01GB03.S01AA11.S02AA14.S03AA06 LRP2_HUMAN 0.284 lithium 28112 DB01356 Not Available D11AX04.N05AN01 IMPA2_HUMAN IMPA1_HUMAN CTNB1_HUMAN GSK3B_HUMAN INPP_HUMAN 0.284 ibuprofen 3672 DB01050 Analgesics.Analgesics, Non-Narcotic.Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) C01EB16.G02CC01.M01AE01.M01AE14.M02AA13 PGH1_HUMAN PGH2_HUMAN ALBU_HUMAN 0.284 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN 0.284 retinoic acid 5538 DB00755 Antineoplastic Agents.Cell Stimulants and Proliferants.Keratolytic Agents D10AD01.D10AD04.D10AD51.D10BA01.L01XX14.L01XX22 RARG1_HUMAN RXRB_HUMAN AL1A1_HUMAN RARG2_HUMAN RAI3_HUMAN RXRG_HUMAN DAX1_HUMAN AL1A2_HUMAN TIG1_HUMAN 0.284 cyclosporine 2909 DB00091 Antifungal Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Immunomodulatory Agents.Immunosuppressive Agents L04AA01 CAMLG_HUMAN PPIA_HUMAN MDR1_HUMAN CANB2_HUMAN 0.284 cysteamine 6058 DB00847 Nephropathic cystinosis therapy.Radiation-Protective Agents A16AA04 SMS_HUMAN 0.284 danazol 2949 DB01406 Estrogen Antagonists G03XA01 ESR1_HUMAN GNRHR_HUMAN GNRR2_HUMAN SHBG_HUMAN CCL2_HUMAN 0.284 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN 0.284 thyroxine 853 DB00509 Antihyperlipidemics C10AX01.H03AA01 Not Available 0.284 cortisol 3640 DB00741 Anti-inflammatory Agents A01AC03.A07EA02.C05AA01.D07AA02.D07AB02.D07AB11.D07AC16.D07XA01.H02AB09.S01BA02.S01CB03.S02BA01 ANXA1_HUMAN GCR_HUMAN COLI_HUMAN SHBG_HUMAN NOS2A_HUMAN LOX5_HUMAN 0.284 budesonide 2462 DB01222 Anti-inflammatory Agents.Bronchodilator Agents.Corticosteroids.Glucocorticoids A07EA06.D07AC09.R01AD05.R03BA02 GCR_HUMAN 0.284 fludrocortisone 31378 DB00687 Adrenergic Agents.Anti-inflammatory Agents H02AA02 MCR_HUMAN 0.284 prednisolone 4894 DB00860 Adrenergic Agents.Anti-inflammatory Agents.Antineoplastic Agents.Antineoplastic Agents, Hormonal.Glucocorticoids A07EA01.C05AA04.D07AA01.D07AA03.D07AC14.D07XA02.D10AA02.H02AB04.H02AB06.H02AB07.R01AD02.S01BA04.S01CB02.S02BA03.S03BA02 CBG_HUMAN 0.284 acitretin 41317 DB00459 Keratolytic Agents D05BB02 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN RXRG_HUMAN RXRA_HUMAN ALBU_HUMAN 0.284 cortisone 222786 DB01380 Anti-inflammatory Agents Not Available Not Available # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.128 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.128 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.128 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.128 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.128 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.128 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.128 chlordiazepoxide 2712 DB00475 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA02 GBRA1_HUMAN -0.128 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.128 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.128 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.128 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.128 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.128 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.128 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.128 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.128 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.128 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.128 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.128 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.128 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.128 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.128 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.128 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.128 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.128 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.128 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.128 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.128 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.128 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available # Low scoring drugs (side-effects) -0.113 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.113 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.113 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.113 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.113 N-0437 57537 Not Available Not Available Not Available Not Available -0.113 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.113 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.113 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.113 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.113 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.113 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.113 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.113 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.113 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.113 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.113 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.113 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.113 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.113 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.113 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.113 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.113 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.113 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.113 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN -0.113 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.113 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.113 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.113 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.113 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN #### Component 77 (Correlation 0.516): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 P(~C)(~C) (freq: 2) 0.008 C(~C)(~H)(~P) (freq: 3) # Non null, positive weight on side effects 0.706 bullous.pemphigus (freq: 3) 0.706 tracheobronchitis (freq: 3) 0.038 pure.red.cell.aplasia (freq: 7) 0.038 glomerulonephritis (freq: 7) # High scoring drugs (substructures) 21.172 fosinopril 3419 DB00492 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA09 ACET_HUMAN ACE_HUMAN 21.172 auranofin 6918453 DB00995 Antirheumatic Agents, Gold M01CB03 IKKB_HUMAN ALBU_HUMAN PRDX5_HUMAN 0.09 fosfomycin 3417 DB00828 Anti-Bacterial Agents J01XX01 Not Available -0.048 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN -0.048 prazosin 4893 DB00457 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Antihypertensive Agents C02CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN -0.048 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available -0.048 8-methoxypsoralen 4114 DB00553 Antineoplastic Agents.Cross-Linking Reagents.Photosensitizing Agents.Pigmenting Agents D05AD02.D05BA02 CP2A6_HUMAN -0.048 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available -0.048 oxaprozin 4614 DB00991 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AE12 PGH2_HUMAN -0.048 furosemide 3440 DB00695 Diuretics.Sodium Potassium Chloride Symporter Inhibitors C03CA01 S12A1_HUMAN AT1A1_HUMAN -0.048 dantrolene 2951 DB01219 Muscle Relaxants, Central M03CA01 RYR1_HUMAN ALBU_HUMAN -0.048 ranitidine 5039 DB00863 Anti-Ulcer Agents.Histamine H2 Antagonists A02BA02.A02BA07 HRH2_HUMAN -0.048 ioversol 3741 Not Available Not Available Not Available Not Available -0.048 iopromide 3736 Not Available Not Available Not Available Not Available -0.048 iopamidol 3734 Not Available Not Available Not Available Not Available -0.048 Hexabrix 320 3742 Not Available Not Available Not Available Not Available -0.048 sodium iothalamate 3737 Not Available Not Available Not Available Not Available -0.048 iohexol 3730 DB01362 Contrast Agents.Contrast Media V08AB02 Not Available -0.048 iodixanol 3724 DB01249 Contrast Media V08AB09 Not Available -0.048 iothalamate 2140 DB00271 Contrast Media V08AA01.V08AA04 Not Available -0.048 iodipamide 3739 DB04711 Contrast Media Not Available ALBU_HUMAN -0.048 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.048 thyroxine 853 DB00509 Antihyperlipidemics C10AX01.H03AA01 Not Available -0.048 5-iodo-2°-deoxyuridine 3687 DB00249 Antiviral Agents.Nucleic Acid Synthesis Inhibitors D06BB01.J05AB02.S01AD01 Not Available -0.048 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available -0.048 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.048 buserelin 42615 Not Available Not Available Not Available Not Available -0.048 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.048 ergotamine 3251 DB00696 Adrenergic alpha-Agonists.Analgesics, Non-Narcotic.Sympatholytics.Vasoconstrictor Agents N02CA01.N02CA02 ADA1A_HUMAN 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN ADA2A_HUMAN DRD2_HUMAN ADA2B_HUMAN SC6A2_HUMAN # High scoring drugs (side-effects) 24.234 fosinopril 3419 DB00492 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA09 ACET_HUMAN ACE_HUMAN 12.072 perindopril 60184 DB00790 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA04 ACE_HUMAN IAPP_HUMAN 12.072 sotalol 5253 DB00489 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Sympatholytics C07AA07.C07AA57 KCNH2_HUMAN 12.072 irbesartan 3749 DB01029 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA04 AGTR1_HUMAN ANGT_HUMAN JUN_HUMAN 12.072 captopril 2550 DB01197 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA01 ACET_HUMAN ALBU_HUMAN AT1A1_HUMAN ACE_HUMAN 0.775 auranofin 6918453 DB00995 Antirheumatic Agents, Gold M01CB03 IKKB_HUMAN ALBU_HUMAN PRDX5_HUMAN 0.343 retinoic acid 5538 DB00755 Antineoplastic Agents.Cell Stimulants and Proliferants.Keratolytic Agents D10AD01.D10AD04.D10AD51.D10BA01.L01XX14.L01XX22 RARG1_HUMAN RXRB_HUMAN AL1A1_HUMAN RARG2_HUMAN RAI3_HUMAN RXRG_HUMAN DAX1_HUMAN AL1A2_HUMAN TIG1_HUMAN 0.343 tacrolimus 5372 DB00864 Immunosuppressive Agents D11AX14.L04AA05 FKB1A_HUMAN 0.343 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN 0.343 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available 0.343 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN 0.343 dasatinib 3062316 DB01254 Protein Kinase Inhibitors L01XE06 STA5B_HUMAN ABL1_HUMAN ABL2_HUMAN SRC_HUMAN FYN_HUMAN LCK_HUMAN YES_HUMAN KIT_HUMAN PGFRB_HUMAN EPHA2_HUMAN 0.343 cetirizine 2678 DB00341 Anti-Allergic Agents.Antihistamines.Histamine H1 Antagonists, Non-Sedating R06AE07.R06AE09 HRH1_HUMAN 0.343 ribavirin 5064 DB00811 Antimetabolites.Antiviral Agents J05AB04 ENPP1_HUMAN 5NTC_HUMAN IMDH1_HUMAN 0.343 D-penicillamine 4727 DB00859 Antidotes.Antirheumatic Agents.Chelating Agents M01CC01 CASP1_HUMAN KV3G_HUMAN 0.343 zidovudine 5726 DB00495 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF01 Not Available 0.343 bendrofluazide 2315 DB00436 Antihypertensive Agents.Diuretics.Diuretics, Thiazide.Sodium Chloride Symporter Inhibitors C03AA01 S12A3_HUMAN CAH1_HUMAN CAH2_HUMAN CAH4_HUMAN KCMA1_HUMAN 0.343 propylthiouracil 657298 DB00550 Antimetabolites.Antithyroid Agents H03BA02 PERT_HUMAN -0.089 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN -0.089 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.089 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN -0.089 buserelin 42615 Not Available Not Available Not Available Not Available -0.089 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.089 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.089 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN -0.089 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.089 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN -0.089 buspirone 2477 DB00490 Anti-anxiety Agents.Anxiolytics sedatives and hypnotics.Serotonin Agonists N05BE01 5HT1A_HUMAN DRD2_HUMAN -0.089 warfarin 6691 DB00682 Anticoagulants.Coumarin and Indandione Derivatives.Rodenticides B01AA03 VKOR1_HUMAN THRB_HUMAN VKORL_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.048 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.048 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.048 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.048 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.048 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.048 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.048 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.048 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.048 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.048 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.048 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.048 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.048 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.048 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.048 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.048 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.048 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.048 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.048 DFMO 3009 Not Available Not Available Not Available Not Available -0.048 dicyclomine 3042 DB00804 Anticholinergic Agents.Antimuscarinics.Antispasmodics.Muscarinic Antagonists.Parasympatholytics A03AA07 ACM1_HUMAN -0.048 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.048 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.048 enflurane 3226 DB00228 Anesthetics, Inhalation.General Anesthetics N01AB04 AT2C1_HUMAN NU1M_HUMAN GLRA1_HUMAN GRIA1_HUMAN GBRA1_HUMAN KCNA1_HUMAN ATPD_HUMAN KCMA1_HUMAN -0.048 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.048 5-fluorocytosine 3366 DB01099 Antifungal Agents.Antifungals.Antimetabolites D01AE21.J02AX01 DNMT1_HUMAN -0.048 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG -0.048 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN -0.048 halothane 3562 DB01159 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB01 OPSD_HUMAN IRK6_HUMAN IRK3_HUMAN GBG2_HUMAN NPSR1_HUMAN GRIA1_HUMAN GBRA1_HUMAN GLRA1_HUMAN Q5SQR9_HUMAN AT2C1_HUMAN NU1M_HUMAN KCNN4_HUMAN ATPD_HUMAN ALBU_HUMAN -0.048 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN # Low scoring drugs (side-effects) -0.089 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.089 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.089 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.089 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.089 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.089 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.089 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.089 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.089 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.089 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.089 lactate 612 DB04398 Not Available Not Available Not Available -0.089 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.089 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.089 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.089 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.089 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.089 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.089 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.089 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.089 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.089 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.089 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.089 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.089 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.089 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.089 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.089 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.089 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.089 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available #### Component 72 (Correlation 0.514): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 1 unsaturated non-aromatic carbon-only ring size 10 (freq: 61) 0.008 >= 1 saturated or aromatic carbon-only ring size 9 (freq: 68) # Non null, positive weight on side effects 0.896 striae (freq: 27) 0.399 miliaria (freq: 21) 0.194 skin.atrophy (freq: 25) # High scoring drugs (substructures) 3.708 cyproterone 3015 DB04839 Androgen Antagonists Not Available ANDR_HUMAN 3.708 eplerenone 150310 DB00700 Aldosterone Antagonists.Antihypertensive Agents C03DA04 MCR_HUMAN 3.708 mifepristone 4196 DB00834 Abortifacient Agents, Steroidal.Contraceptives, Oral, Synthetic.Contraceptives, Postcoital, Synthetic.Hormone Antagonists.Luteolytic Agents.Menstruation-Inducing Agents G03XB01 PRGR_HUMAN GCR_HUMAN 3.708 danazol 2949 DB01406 Estrogen Antagonists G03XA01 ESR1_HUMAN GNRHR_HUMAN GNRR2_HUMAN SHBG_HUMAN CCL2_HUMAN 3.708 Implanon 40976 DB00294 Contraceptive Agents, Female.Contraceptives G03AC08 ESR1_HUMAN PRGR_HUMAN 3.708 levonorgestrel 4542 DB00367 Contraceptive Agents, Female.Contraceptives.Contraceptives, Oral, Synthetic G02BA03.G03AC03 PRGR_HUMAN ESR1_HUMAN 3.708 norethisterone 4536 DB00717 Contraceptives, Oral, Synthetic.Progestins G03AC01 PRGR_HUMAN SHBG_HUMAN 3.708 megestrol 19090 DB00351 Antineoplastic Agents, Hormonal.Contraceptives, Oral, Synthetic G03AC05.G03DB02.G03DB04.L02AB01 PRGR_HUMAN ESR1_HUMAN 3.708 amcinonide 2133 DB00288 Corticosteroids, topical D07AC11 GCR_HUMAN ANXA1_HUMAN 3.708 ciclesonide 444033 DB01410 Anti-Allergic Agents.Glucocorticoids R03BA08 CBG_HUMAN 3.708 apolar 12536 DB01260 Anti-inflammatory Agents A07EA06.D07AB08.D07AC09.R01AD05.R03BA02.S01BA11 ANXA1_HUMAN 3.708 halcinonide 3553 Not Available Not Available Not Available Not Available 3.708 flurandrenolone 3392 DB00846 Anti-inflammatory Agents.Glucocorticoids Not Available CBG_HUMAN PA24A_HUMAN 3.708 fluocinonide 3382 DB01047 Anti-Allergic Agents.Anti-inflammatory Agents.Glucocorticoids C05AA11.D07AC08 CBG_HUMAN PA24A_HUMAN 3.708 fluocinolone acetonide 3381 DB00591 Anti-inflammatory Agents.Antipruritics.Glucocorticoids C05AA10.D07AC04.S01BA15 CBG_HUMAN PA24A_HUMAN 3.708 flunisolide 3379 DB00180 Anti-Asthmatic Agents.Anti-inflammatory Agents R01AD04.R03BA03 CBG_HUMAN PA24A_HUMAN GCR_HUMAN 3.708 budesonide 2462 DB01222 Anti-inflammatory Agents.Bronchodilator Agents.Corticosteroids.Glucocorticoids A07EA06.D07AC09.R01AD05.R03BA02 GCR_HUMAN 3.708 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN 3.708 alclometasone 4630253 DB00240 Anti-inflammatory Agents.Antipruritic Agents.Corticosteroids.Glucocorticoids D07AB10.S01BA10 CBG_HUMAN ANXA1_HUMAN 3.708 mometasone 123620 DB00764 Anti-Allergic Agents.Anti-inflammatory Agents D07AC13.D07XC03.R01AD09.R03BA07 GCR_HUMAN ANXA1_HUMAN 3.708 fluticasone 62924 DB00588 Adrenergic Agents.Anti-Allergic Agents.Anti-inflammatory Agents.Bronchodilator Agents.Dermatologic Agents D07AC17.R01AD08.R03BA05 CBG_HUMAN PA24A_HUMAN GCR_HUMAN 3.708 prednicarbate 52421 DB01130 Anti Inflammatory.Anti-inflammatory Agents.Corticosteroid.Glucocorticoids.Steroidal D07AC18.V01AA03.V01AA07 ANXA1_HUMAN 3.708 halobetasol propionate 48175 DB00596 Anti-inflammatory Agents.Vasoconstrictor Agents D07AC21 ANXA1_HUMAN CBG_HUMAN 3.708 clobetasol 32797 DB01013 Anti-inflammatory Agents.Corticosteroids, topical.Glucocorticoids D07AD01 ANXA1_HUMAN 3.708 fludrocortisone 31378 DB00687 Adrenergic Agents.Anti-inflammatory Agents H02AA02 MCR_HUMAN 3.708 prednisolone 4894 DB00860 Adrenergic Agents.Anti-inflammatory Agents.Antineoplastic Agents.Antineoplastic Agents, Hormonal.Glucocorticoids A07EA01.C05AA04.D07AA01.D07AA03.D07AC14.D07XA02.D10AA02.H02AB04.H02AB06.H02AB07.R01AD02.S01BA04.S01CB02.S02BA03.S03BA02 CBG_HUMAN 3.708 methylprednisolone 4159 DB00959 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Glucocorticoids.Neuroprotective Agents D07AA01.D07AC14.D10AA02.H02AB04 GCR_HUMAN ANXA1_HUMAN 3.708 cortisol 3640 DB00741 Anti-inflammatory Agents A01AC03.A07EA02.C05AA01.D07AA02.D07AB02.D07AB11.D07AC16.D07XA01.H02AB09.S01BA02.S01CB03.S02BA01 ANXA1_HUMAN GCR_HUMAN COLI_HUMAN SHBG_HUMAN NOS2A_HUMAN LOX5_HUMAN 3.708 fluorometholone 3384 DB00324 Anti-Allergic Agents.Anti-inflammatory Agents.Glucocorticoids C05AA06.D07AB06.D07XB04.D10AA01.S01BA07.S01CB05 PA24A_HUMAN CBG_HUMAN # High scoring drugs (side-effects) 8.756 fluocinolone acetonide 3381 DB00591 Anti-inflammatory Agents.Antipruritics.Glucocorticoids C05AA10.D07AC04.S01BA15 CBG_HUMAN PA24A_HUMAN 8.756 fluticasone 62924 DB00588 Adrenergic Agents.Anti-Allergic Agents.Anti-inflammatory Agents.Bronchodilator Agents.Dermatologic Agents D07AC17.R01AD08.R03BA05 CBG_HUMAN PA24A_HUMAN GCR_HUMAN 8.756 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 8.756 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN 8.756 dexamethasone 3003 DB01234 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Antineoplastic Agents, Hormonal.Glucocorticoids A01AC02.C05AA09.D07AB19.D07XB05.D10AA03.H02AB02.R01AD03.S01BA01.S01CB01.S02BA06.S03BA01 GCR_HUMAN ANXA1_HUMAN NOS2A_HUMAN SDF1_HUMAN DAX1_HUMAN NFKB1_HUMAN 8.756 cortisol 3640 DB00741 Anti-inflammatory Agents A01AC03.A07EA02.C05AA01.D07AA02.D07AB02.D07AB11.D07AC16.D07XA01.H02AB09.S01BA02.S01CB03.S02BA01 ANXA1_HUMAN GCR_HUMAN COLI_HUMAN SHBG_HUMAN NOS2A_HUMAN LOX5_HUMAN 8.756 mometasone 123620 DB00764 Anti-Allergic Agents.Anti-inflammatory Agents D07AC13.D07XC03.R01AD09.R03BA07 GCR_HUMAN ANXA1_HUMAN 8.756 alclometasone 4630253 DB00240 Anti-inflammatory Agents.Antipruritic Agents.Corticosteroids.Glucocorticoids D07AB10.S01BA10 CBG_HUMAN ANXA1_HUMAN 8.756 prednicarbate 52421 DB01130 Anti Inflammatory.Anti-inflammatory Agents.Corticosteroid.Glucocorticoids.Steroidal D07AC18.V01AA03.V01AA07 ANXA1_HUMAN 8.756 halobetasol propionate 48175 DB00596 Anti-inflammatory Agents.Vasoconstrictor Agents D07AC21 ANXA1_HUMAN CBG_HUMAN 8.756 clobetasol 32797 DB01013 Anti-inflammatory Agents.Corticosteroids, topical.Glucocorticoids D07AD01 ANXA1_HUMAN 8.756 apolar 12536 DB01260 Anti-inflammatory Agents A07EA06.D07AB08.D07AC09.R01AD05.R03BA02.S01BA11 ANXA1_HUMAN 8.756 halcinonide 3553 Not Available Not Available Not Available Not Available 8.756 flurandrenolone 3392 DB00846 Anti-inflammatory Agents.Glucocorticoids Not Available CBG_HUMAN PA24A_HUMAN 8.756 fluocinonide 3382 DB01047 Anti-Allergic Agents.Anti-inflammatory Agents.Glucocorticoids C05AA11.D07AC08 CBG_HUMAN PA24A_HUMAN 8.756 flumethasone 3375 DB00223 Anti-inflammatory Agents.Glucocorticoids D07AC10 ANXA1_HUMAN 8.756 desoximetasone 3000 DB00547 Anti-inflammatory Agents.Glucocorticoids D07AC03.D07XC02 ANXA1_HUMAN 8.756 amcinonide 2133 DB00288 Corticosteroids, topical D07AC11 GCR_HUMAN ANXA1_HUMAN 6.134 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN 6.134 beclomethasone 2308 DB00394 Anti-Asthmatic Agents.Anti-inflammatory Agents.Antiarrhythmic Agents.Corticosteroids.Glucocorticoids A07EA07.D07AC15.R01AD01.R03BA01 CBG_HUMAN ANXA1_HUMAN 4.965 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 4.965 donepezil 3152 DB00843 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA02 ACES_HUMAN 5HT2A_HUMAN 4.965 budesonide 2462 DB01222 Anti-inflammatory Agents.Bronchodilator Agents.Corticosteroids.Glucocorticoids A07EA06.D07AC09.R01AD05.R03BA02 GCR_HUMAN 4.965 prednisolone 4894 DB00860 Adrenergic Agents.Anti-inflammatory Agents.Antineoplastic Agents.Antineoplastic Agents, Hormonal.Glucocorticoids A07EA01.C05AA04.D07AA01.D07AA03.D07AC14.D07XA02.D10AA02.H02AB04.H02AB06.H02AB07.R01AD02.S01BA04.S01CB02.S02BA03.S03BA02 CBG_HUMAN 4.965 bleomycin 72467 DB00290 Antibiotics, Antineoplastic.Antimetabolites L01DC01 DNL3_HUMAN DNL1_HUMAN 4.965 cysteamine 6058 DB00847 Nephropathic cystinosis therapy.Radiation-Protective Agents A16AA04 SMS_HUMAN 4.965 fludrocortisone 31378 DB00687 Adrenergic Agents.Anti-inflammatory Agents H02AA02 MCR_HUMAN 3.538 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 2.368 ursodeoxycholic acid 5645 DB01586 Cholagogues and Choleretics A05AA02 AK1C2_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.274 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.274 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.274 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.274 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.274 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.274 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.274 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.274 lactate 612 DB04398 Not Available Not Available Not Available -0.274 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.274 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.274 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.274 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.274 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.274 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.274 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.274 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.274 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.274 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.274 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.274 DFMO 3009 Not Available Not Available Not Available Not Available -0.274 dicyclomine 3042 DB00804 Anticholinergic Agents.Antimuscarinics.Antispasmodics.Muscarinic Antagonists.Parasympatholytics A03AA07 ACM1_HUMAN -0.274 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.274 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.274 enflurane 3226 DB00228 Anesthetics, Inhalation.General Anesthetics N01AB04 AT2C1_HUMAN NU1M_HUMAN GLRA1_HUMAN GRIA1_HUMAN GBRA1_HUMAN KCNA1_HUMAN ATPD_HUMAN KCMA1_HUMAN -0.274 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.274 5-fluorocytosine 3366 DB01099 Antifungal Agents.Antifungals.Antimetabolites D01AE21.J02AX01 DNMT1_HUMAN -0.274 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG -0.274 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN -0.274 halothane 3562 DB01159 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB01 OPSD_HUMAN IRK6_HUMAN IRK3_HUMAN GBG2_HUMAN NPSR1_HUMAN GRIA1_HUMAN GBRA1_HUMAN GLRA1_HUMAN Q5SQR9_HUMAN AT2C1_HUMAN NU1M_HUMAN KCNN4_HUMAN ATPD_HUMAN ALBU_HUMAN # Low scoring drugs (side-effects) -0.254 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.254 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.254 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.254 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.254 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.254 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.254 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.254 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.254 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.254 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.254 lactate 612 DB04398 Not Available Not Available Not Available -0.254 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.254 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.254 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.254 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.254 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.254 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.254 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.254 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.254 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.254 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.254 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.254 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.254 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.254 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.254 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.254 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.254 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.254 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available #### Component 96 (Correlation 0.51): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 1 saturated or aromatic carbon-only ring size 9 (freq: 68) 0.004 CC1C(O)CCC1 (freq: 62) 0.004 CC1CC(O)CC1 (freq: 62) # Non null, positive weight on side effects 0.894 striae (freq: 27) 0.408 miliaria (freq: 21) 0.187 skin.atrophy (freq: 25) # High scoring drugs (substructures) 3.5 spironolactone 5267 DB00421 Aldosterone Antagonists.Diuretics C03DA01 AGTR1_HUMAN MCR_HUMAN 3.5 amcinonide 2133 DB00288 Corticosteroids, topical D07AC11 GCR_HUMAN ANXA1_HUMAN 3.5 cortisone 222786 DB01380 Anti-inflammatory Agents Not Available Not Available 3.5 prednisone 4900 DB00635 Adrenergic Agents.Anti-inflammatory Agents.Antineoplastic Agents.Antineoplastic Agents, Hormonal.Glucocorticoids A07EA03.H02AB07.H02AB15 GCR_HUMAN ANXA1_HUMAN 3.5 cyproterone 3015 DB04839 Androgen Antagonists Not Available ANDR_HUMAN 3.5 megestrol 19090 DB00351 Antineoplastic Agents, Hormonal.Contraceptives, Oral, Synthetic G03AC05.G03DB02.G03DB04.L02AB01 PRGR_HUMAN ESR1_HUMAN 3.5 ciclesonide 444033 DB01410 Anti-Allergic Agents.Glucocorticoids R03BA08 CBG_HUMAN 3.5 apolar 12536 DB01260 Anti-inflammatory Agents A07EA06.D07AB08.D07AC09.R01AD05.R03BA02.S01BA11 ANXA1_HUMAN 3.5 halcinonide 3553 Not Available Not Available Not Available Not Available 3.5 flurandrenolone 3392 DB00846 Anti-inflammatory Agents.Glucocorticoids Not Available CBG_HUMAN PA24A_HUMAN 3.5 fluocinonide 3382 DB01047 Anti-Allergic Agents.Anti-inflammatory Agents.Glucocorticoids C05AA11.D07AC08 CBG_HUMAN PA24A_HUMAN 3.5 fluocinolone acetonide 3381 DB00591 Anti-inflammatory Agents.Antipruritics.Glucocorticoids C05AA10.D07AC04.S01BA15 CBG_HUMAN PA24A_HUMAN 3.5 flunisolide 3379 DB00180 Anti-Asthmatic Agents.Anti-inflammatory Agents R01AD04.R03BA03 CBG_HUMAN PA24A_HUMAN GCR_HUMAN 3.5 budesonide 2462 DB01222 Anti-inflammatory Agents.Bronchodilator Agents.Corticosteroids.Glucocorticoids A07EA06.D07AC09.R01AD05.R03BA02 GCR_HUMAN 3.5 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN 3.5 alclometasone 4630253 DB00240 Anti-inflammatory Agents.Antipruritic Agents.Corticosteroids.Glucocorticoids D07AB10.S01BA10 CBG_HUMAN ANXA1_HUMAN 3.5 mometasone 123620 DB00764 Anti-Allergic Agents.Anti-inflammatory Agents D07AC13.D07XC03.R01AD09.R03BA07 GCR_HUMAN ANXA1_HUMAN 3.5 fluticasone 62924 DB00588 Adrenergic Agents.Anti-Allergic Agents.Anti-inflammatory Agents.Bronchodilator Agents.Dermatologic Agents D07AC17.R01AD08.R03BA05 CBG_HUMAN PA24A_HUMAN GCR_HUMAN 3.5 prednicarbate 52421 DB01130 Anti Inflammatory.Anti-inflammatory Agents.Corticosteroid.Glucocorticoids.Steroidal D07AC18.V01AA03.V01AA07 ANXA1_HUMAN 3.5 halobetasol propionate 48175 DB00596 Anti-inflammatory Agents.Vasoconstrictor Agents D07AC21 ANXA1_HUMAN CBG_HUMAN 3.5 clobetasol 32797 DB01013 Anti-inflammatory Agents.Corticosteroids, topical.Glucocorticoids D07AD01 ANXA1_HUMAN 3.5 fludrocortisone 31378 DB00687 Adrenergic Agents.Anti-inflammatory Agents H02AA02 MCR_HUMAN 3.5 prednisolone 4894 DB00860 Adrenergic Agents.Anti-inflammatory Agents.Antineoplastic Agents.Antineoplastic Agents, Hormonal.Glucocorticoids A07EA01.C05AA04.D07AA01.D07AA03.D07AC14.D07XA02.D10AA02.H02AB04.H02AB06.H02AB07.R01AD02.S01BA04.S01CB02.S02BA03.S03BA02 CBG_HUMAN 3.5 methylprednisolone 4159 DB00959 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Glucocorticoids.Neuroprotective Agents D07AA01.D07AC14.D10AA02.H02AB04 GCR_HUMAN ANXA1_HUMAN 3.5 cortisol 3640 DB00741 Anti-inflammatory Agents A01AC03.A07EA02.C05AA01.D07AA02.D07AB02.D07AB11.D07AC16.D07XA01.H02AB09.S01BA02.S01CB03.S02BA01 ANXA1_HUMAN GCR_HUMAN COLI_HUMAN SHBG_HUMAN NOS2A_HUMAN LOX5_HUMAN 3.5 fluorometholone 3384 DB00324 Anti-Allergic Agents.Anti-inflammatory Agents.Glucocorticoids C05AA06.D07AB06.D07XB04.D10AA01.S01BA07.S01CB05 PA24A_HUMAN CBG_HUMAN 3.5 flumethasone 3375 DB00223 Anti-inflammatory Agents.Glucocorticoids D07AC10 ANXA1_HUMAN 3.5 dexamethasone 3003 DB01234 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Antineoplastic Agents, Hormonal.Glucocorticoids A01AC02.C05AA09.D07AB19.D07XB05.D10AA03.H02AB02.R01AD03.S01BA01.S01CB01.S02BA06.S03BA01 GCR_HUMAN ANXA1_HUMAN NOS2A_HUMAN SDF1_HUMAN DAX1_HUMAN NFKB1_HUMAN 3.5 beclomethasone 2308 DB00394 Anti-Asthmatic Agents.Anti-inflammatory Agents.Antiarrhythmic Agents.Corticosteroids.Glucocorticoids A07EA07.D07AC15.R01AD01.R03BA01 CBG_HUMAN ANXA1_HUMAN # High scoring drugs (side-effects) 8.762 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 8.762 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN 8.762 dexamethasone 3003 DB01234 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Antineoplastic Agents, Hormonal.Glucocorticoids A01AC02.C05AA09.D07AB19.D07XB05.D10AA03.H02AB02.R01AD03.S01BA01.S01CB01.S02BA06.S03BA01 GCR_HUMAN ANXA1_HUMAN NOS2A_HUMAN SDF1_HUMAN DAX1_HUMAN NFKB1_HUMAN 8.762 cortisol 3640 DB00741 Anti-inflammatory Agents A01AC03.A07EA02.C05AA01.D07AA02.D07AB02.D07AB11.D07AC16.D07XA01.H02AB09.S01BA02.S01CB03.S02BA01 ANXA1_HUMAN GCR_HUMAN COLI_HUMAN SHBG_HUMAN NOS2A_HUMAN LOX5_HUMAN 8.762 mometasone 123620 DB00764 Anti-Allergic Agents.Anti-inflammatory Agents D07AC13.D07XC03.R01AD09.R03BA07 GCR_HUMAN ANXA1_HUMAN 8.762 fluticasone 62924 DB00588 Adrenergic Agents.Anti-Allergic Agents.Anti-inflammatory Agents.Bronchodilator Agents.Dermatologic Agents D07AC17.R01AD08.R03BA05 CBG_HUMAN PA24A_HUMAN GCR_HUMAN 8.762 fluocinolone acetonide 3381 DB00591 Anti-inflammatory Agents.Antipruritics.Glucocorticoids C05AA10.D07AC04.S01BA15 CBG_HUMAN PA24A_HUMAN 8.762 clobetasol 32797 DB01013 Anti-inflammatory Agents.Corticosteroids, topical.Glucocorticoids D07AD01 ANXA1_HUMAN 8.762 alclometasone 4630253 DB00240 Anti-inflammatory Agents.Antipruritic Agents.Corticosteroids.Glucocorticoids D07AB10.S01BA10 CBG_HUMAN ANXA1_HUMAN 8.762 prednicarbate 52421 DB01130 Anti Inflammatory.Anti-inflammatory Agents.Corticosteroid.Glucocorticoids.Steroidal D07AC18.V01AA03.V01AA07 ANXA1_HUMAN 8.762 halobetasol propionate 48175 DB00596 Anti-inflammatory Agents.Vasoconstrictor Agents D07AC21 ANXA1_HUMAN CBG_HUMAN 8.762 apolar 12536 DB01260 Anti-inflammatory Agents A07EA06.D07AB08.D07AC09.R01AD05.R03BA02.S01BA11 ANXA1_HUMAN 8.762 halcinonide 3553 Not Available Not Available Not Available Not Available 8.762 flurandrenolone 3392 DB00846 Anti-inflammatory Agents.Glucocorticoids Not Available CBG_HUMAN PA24A_HUMAN 8.762 fluocinonide 3382 DB01047 Anti-Allergic Agents.Anti-inflammatory Agents.Glucocorticoids C05AA11.D07AC08 CBG_HUMAN PA24A_HUMAN 8.762 flumethasone 3375 DB00223 Anti-inflammatory Agents.Glucocorticoids D07AC10 ANXA1_HUMAN 8.762 desoximetasone 3000 DB00547 Anti-inflammatory Agents.Glucocorticoids D07AC03.D07XC02 ANXA1_HUMAN 8.762 amcinonide 2133 DB00288 Corticosteroids, topical D07AC11 GCR_HUMAN ANXA1_HUMAN 6.079 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN 6.079 beclomethasone 2308 DB00394 Anti-Asthmatic Agents.Anti-inflammatory Agents.Antiarrhythmic Agents.Corticosteroids.Glucocorticoids A07EA07.D07AC15.R01AD01.R03BA01 CBG_HUMAN ANXA1_HUMAN 4.948 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 4.948 prednisolone 4894 DB00860 Adrenergic Agents.Anti-inflammatory Agents.Antineoplastic Agents.Antineoplastic Agents, Hormonal.Glucocorticoids A07EA01.C05AA04.D07AA01.D07AA03.D07AC14.D07XA02.D10AA02.H02AB04.H02AB06.H02AB07.R01AD02.S01BA04.S01CB02.S02BA03.S03BA02 CBG_HUMAN 4.948 budesonide 2462 DB01222 Anti-inflammatory Agents.Bronchodilator Agents.Corticosteroids.Glucocorticoids A07EA06.D07AC09.R01AD05.R03BA02 GCR_HUMAN 4.948 donepezil 3152 DB00843 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA02 ACES_HUMAN 5HT2A_HUMAN 4.948 cysteamine 6058 DB00847 Nephropathic cystinosis therapy.Radiation-Protective Agents A16AA04 SMS_HUMAN 4.948 bleomycin 72467 DB00290 Antibiotics, Antineoplastic.Antimetabolites L01DC01 DNL3_HUMAN DNL1_HUMAN 4.948 fludrocortisone 31378 DB00687 Adrenergic Agents.Anti-inflammatory Agents H02AA02 MCR_HUMAN 3.56 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 2.43 ursodeoxycholic acid 5645 DB01586 Cholagogues and Choleretics A05AA02 AK1C2_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.29 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.29 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.29 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.29 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.29 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.29 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.29 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.29 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available -0.29 minoxidil 4201 DB00350 Antihypertensive Agents.Vasodilator Agents C02DC01.D11AX01 IRK1_HUMAN PGH1_HUMAN PLOD1_HUMAN -0.29 penciclovir 4725 DB00299 Antiviral Agents D06BB06.J05AB13 Not Available -0.29 pentoxifylline 4740 DB00806 Free Radical Scavengers.Hematologic Agents.Hemorrheologic Agents.Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Radiation-Protective Agents.Vasodilator Agents C04AD03 PDE4B_HUMAN PDE4A_HUMAN 5NTD_HUMAN PDE5A_HUMAN -0.29 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.29 Tadenan 12620 DB00632 Antiviral Agents.Dermatologicals D06BB11 Not Available -0.29 choline theophyllinate 20585 DB01303 Bronchodilator Agents R03DA02 Not Available -0.29 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -0.29 FTC 60877 DB00879 Anti-HIV Agents.Antiviral Agents J05AF09 Not Available -0.29 betahistine 2366 Not Available Not Available Not Available Not Available -0.29 amrinone 3698 DB01427 Calcium Channel Blockers.Cardiotonic Agents.Phosphodiesterase Inhibitors.Vasodilator Agents C01CE01 PDE4B_HUMAN TNFA_HUMAN PDE3A_HUMAN -0.29 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.29 thymidine 1134 DB01265 Antiviral Agents.Reverse Transcriptase Inhibitors J05AF11 Not Available -0.29 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.29 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.29 gemcitabine 3461 DB00441 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents.Radiation-Sensitizing Agents L01BC05 RIR1_HUMAN KCY_HUMAN TYSY_HUMAN -0.29 oseltamivir 4603 DB00198 Antiviral Agents.Enzyme Inhibitors J05AH02 NEUR1_HUMAN -0.29 stavudine 5155 DB00649 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF04 Not Available -0.29 valacyclovir 5647 DB00577 Antiviral Agents.Prodrugs J05AB11 Not Available -0.29 ethylenediaminetetraacetic acid 6049 DB00974 Anticoagulants.Chelating Agents.Food Additives V03AB03 Not Available -0.29 trifluorothymidine 6256 DB00432 Antimetabolites.Antiviral Agents S01AD02 TYSY_HUMAN -0.29 dexrazoxane 30623 DB00380 Antineoplastic Agents.Cardiovascular Agents.Chelating Agents.Immunosuppressive Agents V03AF02 TOP2A_HUMAN # Low scoring drugs (side-effects) -0.253 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.253 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.253 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.253 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.253 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.253 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.253 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.253 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.253 lactate 612 DB04398 Not Available Not Available Not Available -0.253 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.253 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.253 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.253 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.253 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.253 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.253 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.253 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.253 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.253 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.253 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.253 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.253 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.253 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.253 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.253 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.253 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.253 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available -0.253 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.253 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN #### Component 84 (Correlation 0.502): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 S(~C)(~H) (freq: 8) # Non null, positive weight on side effects 0.707 gingivostomatitis (freq: 1) 0.707 scoliosis (freq: 1) 0.022 sideroblastic.anemia (freq: 2) 0.019 red.cell.aplasia (freq: 2) 0.019 lichen (freq: 2) 0.015 atrial.septal.defect (freq: 2) 0.001 Aortic.valve.incompetence (freq: 2) # High scoring drugs (substructures) 10.504 cysteamine 6058 DB00847 Nephropathic cystinosis therapy.Radiation-Protective Agents A16AA04 SMS_HUMAN 10.504 D-penicillamine 4727 DB00859 Antidotes.Antirheumatic Agents.Chelating Agents M01CC01 CASP1_HUMAN KV3G_HUMAN 10.504 DMP 3080 Not Available Not Available Not Available Not Available 10.504 mesna 598 DB01181 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Immunosuppressive Agents L01AA06 DNMT1_HUMAN 10.504 N-acetylcysteine 581 DB06151 Antiviral Agents.Expectorants.Free Radical Scavengers Not Available Not Available 10.479 lanreotide 365716 Not Available Not Available Not Available Not Available 10.479 montelukast 5311297 DB00471 Anti-Asthmatic Agents.Antiarrhythmic Agents.Leukotriene Antagonists R03DC03 CLTR1_HUMAN LOX5_HUMAN 10.479 captopril 2550 DB01197 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA01 ACET_HUMAN ALBU_HUMAN AT1A1_HUMAN ACE_HUMAN -0.073 carboplatin 38904 DB00958 Antineoplastic Agents.Cross-Linking Reagents L01XA02 ALBU_HUMAN -0.073 mafenide acetate 3998 Not Available Not Available Not Available Not Available -0.073 5-aminosalicylic acid 4075 DB00244 Anti-Inflammatory Agents, Non-Steroidal A07EC02 PGH1_HUMAN PGH2_HUMAN -0.073 risedronate 5245 DB00884 Antihypocalcemic Agents.Antiresorptives.Bisphosphonates.Bone Density Conservation Agents.Calcium Channel Blockers M05BA07 FPPS_HUMAN -0.073 nicotinic acid 937 DB00627 Antilipemic Agents.Vasodilator Agents.Vitamin B Complex.Vitamins (Vitamin B Complex) C04AC01.C10AD02 G109A_HUMAN NNMT_HUMAN NADC_HUMAN G109B_HUMAN -0.073 DFMO 3009 Not Available Not Available Not Available Not Available -0.073 allopurinol 83786 DB00437 Antimetabolites.Enzyme Inhibitors.Enzyme Inhibitors Antimetabolites.Free Radical Scavengers.Gout Suppressants M04AA01 XDH_HUMAN -0.073 4-methylpyrazole 3406 DB01213 Antidotes V03AB34 ADH1A_HUMAN ADH1B_HUMAN ADH1G_HUMAN CATA_HUMAN -0.073 fosfomycin 3417 DB00828 Anti-Bacterial Agents J01XX01 Not Available -0.073 polyglutamine 738 DB00130 Dietary supplement.Micronutrient.Non-Essential Amino Acids B05XB02 PUR1_HUMAN S38A3_HUMAN PUR4_HUMAN TGM5_HUMAN GATB_HUMAN GFPT2_HUMAN TGM3L_HUMAN GLNA_HUMAN TGM1_HUMAN PYR1_HUMAN F13A_HUMAN SYQ_HUMAN TGM4_HUMAN TGM3_HUMAN NADE1_HUMAN TGM7_HUMAN LAT2_HUMAN AAAT_HUMAN GUAA_HUMAN ASNS_HUMAN KAT1_HUMAN GLSL_HUMAN GLSK_HUMAN PYRG1_HUMAN TGM2_HUMAN -0.073 lactate 612 DB04398 Not Available Not Available Not Available -0.073 isosorbide-5-mononitrate 27661 DB01020 Nitrates and Nitrites.Nitric Oxide Donors.Vasodilator Agents C01DA14 ANPRA_HUMAN -0.073 isosorbide dinitrate 3780 DB00883 Nitrates and Nitrites.Nitric Oxide Donors.Vasodilator Agents C01DA08.D03AX08 ANPRA_HUMAN -0.073 gold sodium thiomalate 11954225 Not Available Not Available Not Available Not Available -0.073 Metvix 157922 DB00992 Antineoplastic Agents L01XD03 LDLR_HUMAN FCGR1_HUMAN -0.073 ethosuximide 3291 DB00593 Anticonvulsants.Succinimides N03AD01 CAC1G_HUMAN -0.073 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.073 chlorzoxazone 2733 DB00356 Muscle Relaxants, Central M03BB03 KCMA1_HUMAN -0.073 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.073 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.073 thiotepa 5453 DB04572 Not Available Not Available Not Available # High scoring drugs (side-effects) 22.261 D-penicillamine 4727 DB00859 Antidotes.Antirheumatic Agents.Chelating Agents M01CC01 CASP1_HUMAN KV3G_HUMAN 21.005 cysteamine 6058 DB00847 Nephropathic cystinosis therapy.Radiation-Protective Agents A16AA04 SMS_HUMAN 0.422 pyrazinamide 1046 DB00339 Antitubercular Agents J04AK01 FAS_HUMAN 0.34 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN 0.34 chloroquine 2719 DB00608 Amebicides.Antimalarials.Antirheumatic Agents P01BA01.P01BA02 HBA_HUMAN TNFA_HUMAN TLR9_HUMAN GSTA2_HUMAN 0.284 lanreotide 365716 Not Available Not Available Not Available Not Available 0.258 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN -0.025 celecoxib 2662 DB00482 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors L01XX33.M01AH01 PGH2_HUMAN PDPK1_HUMAN -0.051 furosemide 3440 DB00695 Diuretics.Sodium Potassium Chloride Symporter Inhibitors C03CA01 S12A1_HUMAN AT1A1_HUMAN -0.051 capecitabine 60953 DB01101 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Prodrugs L01BC06 TYSY_HUMAN DPYD_HUMAN -0.051 prazosin 4893 DB00457 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Antihypertensive Agents C02CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN -0.051 didanosine 3043 DB00900 Anti-HIV Agents.Antimetabolites.Reverse Transcriptase Inhibitors J05AF02 Not Available -0.051 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available -0.051 heparin 772 DB01109 Anticoagulants.Fibrinolytic Agents.Heparins B01AB01.B01AB05.C05BA01.C05BA03.S01XA09.S01XA14 ANT3_HUMAN THRB_HUMAN FA10_HUMAN LYAM3_HUMAN HPSE_HUMAN FA9_HUMAN -0.051 acitretin 41317 DB00459 Keratolytic Agents D05BB02 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN RXRG_HUMAN RXRA_HUMAN ALBU_HUMAN -0.051 fluvoxamine 3404 DB00176 Anti-anxiety Agents.Antidepressive Agents.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB08 SC6A4_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN -0.051 naproxen 1302 DB00788 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Gout Suppressants G02CC02.M01AE02.M02AA12 PGH1_HUMAN PGH2_HUMAN -0.051 mycophenolic acid 508230 DB01024 Antibiotics, Antineoplastic.Enzyme Inhibitors L04AA06 IMDH2_HUMAN IMDH1_HUMAN IMDH2_CRIGR -0.051 citalopram 2771 DB00215 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB04.N06AB10 SC6A4_HUMAN -0.051 DR7 148192 DB01072 Anti-HIV Agents.HIV Protease Inhibitors.Protease Inhibitors J05AE08 MDR1_HUMAN -0.051 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN -0.051 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.051 ritonavir 5076 DB00503 Anti-HIV Agents.HIV Protease Inhibitors J05AE03 Not Available -0.051 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN -0.051 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.051 lansoprazole 3883 DB00448 Anti-Infective Agents.Anti-Infectives.Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC03 ATP4A_HUMAN -0.051 atorvastatin 2250 DB01076 Anticholesteremic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA05 PON1_HUMAN CD40L_HUMAN PPARG_HUMAN RHOA_HUMAN PPARA_HUMAN CODA1_HUMAN MCM7_HUMAN MCM6_HUMAN HMDH_HUMAN ANGT_HUMAN TNFA_HUMAN CRP_HUMAN APOB_HUMAN PAI1_HUMAN CP3A3_HUMAN CCL2_HUMAN VEGFA_HUMAN -0.051 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN -0.051 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN # Non null, negative weight on chemical substructures -0.008 >= 8 C (freq: 787) # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.098 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.098 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.098 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.098 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.098 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.098 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.098 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.098 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available -0.098 minoxidil 4201 DB00350 Antihypertensive Agents.Vasodilator Agents C02DC01.D11AX01 IRK1_HUMAN PGH1_HUMAN PLOD1_HUMAN -0.098 penciclovir 4725 DB00299 Antiviral Agents D06BB06.J05AB13 Not Available -0.098 pentoxifylline 4740 DB00806 Free Radical Scavengers.Hematologic Agents.Hemorrheologic Agents.Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Radiation-Protective Agents.Vasodilator Agents C04AD03 PDE4B_HUMAN PDE4A_HUMAN 5NTD_HUMAN PDE5A_HUMAN -0.098 timolol 5478 DB00373 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents C07AA06.S01ED01 ADRB1_HUMAN ADRB2_HUMAN -0.098 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.098 Tadenan 12620 DB00632 Antiviral Agents.Dermatologicals D06BB11 Not Available -0.098 choline theophyllinate 20585 DB01303 Bronchodilator Agents R03DA02 Not Available -0.098 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -0.098 FTC 60877 DB00879 Anti-HIV Agents.Antiviral Agents J05AF09 Not Available -0.098 betahistine 2366 Not Available Not Available Not Available Not Available -0.098 amrinone 3698 DB01427 Calcium Channel Blockers.Cardiotonic Agents.Phosphodiesterase Inhibitors.Vasodilator Agents C01CE01 PDE4B_HUMAN TNFA_HUMAN PDE3A_HUMAN -0.098 nefazodone 4449 DB01149 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Agents N06AX06 5HT2A_HUMAN SC6A4_HUMAN SC6A2_HUMAN ADA1A_HUMAN ADA1B_HUMAN -0.098 pyridostigmine 4991 DB00545 Antimyasthenics.Cholinesterase Inhibitors.Parasympathomimetics N07AA02 ACES_HUMAN -0.098 trazodone 5533 DB00656 Anti-anxiety Agents.Antidepressants, Second-Generation.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX05 5HT2A_HUMAN SC6A4_HUMAN SC6A2_HUMAN ADA1A_HUMAN ADA2A_HUMAN HRH1_HUMAN 5HT1A_HUMAN ADA1B_HUMAN -0.098 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.098 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.098 thymidine 1134 DB01265 Antiviral Agents.Reverse Transcriptase Inhibitors J05AF11 Not Available -0.098 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.098 dipyridamole 3108 DB00975 Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Vasodilator Agents B01AC07.C01DX20 PDE10_HUMAN PDE5A_HUMAN MDR1_HUMAN PDE4A_HUMAN ADA_HUMAN -0.098 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.098 gemcitabine 3461 DB00441 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents.Radiation-Sensitizing Agents L01BC05 RIR1_HUMAN KCY_HUMAN TYSY_HUMAN # Low scoring drugs (side-effects) -0.051 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.051 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.051 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.051 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.051 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.051 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.051 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.051 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.051 lactate 612 DB04398 Not Available Not Available Not Available -0.051 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.051 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.051 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.051 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.051 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.051 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.051 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.051 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.051 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.051 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.051 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.051 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.051 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.051 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.051 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.051 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.051 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.051 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available -0.051 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.051 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN #### Component 64 (Correlation 0.495): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 N(:C)(:C)(:C) (freq: 2) 0.008 N-C:C-O-[#1] (freq: 7) # Non null, positive weight on side effects 0.9 Defecation.Urgency (freq: 3) 0.419 Infectious.Diarrhea (freq: 4) 0.091 inguinal.hernia (freq: 5) 0.079 asthenopia (freq: 5) # High scoring drugs (substructures) 21.125 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available 21.034 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN 0.042 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available 0.042 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN 0.042 entacapone 4659568 DB00494 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX02 COMT_HUMAN 0.042 formoterol 3410 DB00983 Adrenergic beta-Agonists.Bronchodilator Agents.Sympathomimetic R03AC13 ADRB2_HUMAN 0.042 Mn-DPDP 3086672 Not Available Not Available Not Available Not Available 0.042 pirbuterol 4845 DB01291 Adrenergic beta-Agonists.Bronchodilator Agents.Cardiotonic Agents R03AC08.R03CC07 ADRB2_HUMAN -0.048 vitamin B12 2891 DB00115 Antianemic Agents.Essential Vitamin.Vitamins (Vitamin B Complex) B03BA01.B03BB01 AMNLS_HUMAN TCO1_HUMAN MTRR_HUMAN TCO2_HUMAN MMAA_HUMAN MMAB_HUMAN CUBN_HUMAN MUTA_HUMAN MMAC_HUMAN -0.048 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.048 buserelin 42615 Not Available Not Available Not Available Not Available -0.048 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.048 verteporfin 5362420 DB00460 Antineoplastic Agents.Antineovascularisation Agents.Photosensitizing Agents S01LA01 Not Available -0.048 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.048 hydroxocobalamin 4479097 DB00200 Anti-anemic Agents.Hematinics.Nutritional Supplement.Vitamin B Complex B03BA03.V03AB33 MMAC_HUMAN TCO2_HUMAN MMAA_HUMAN AMNLS_HUMAN TCO1_HUMAN MUTA_HUMAN MTRR_HUMAN MMAB_HUMAN METH_HUMAN CUBN_HUMAN -0.048 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN -0.048 vinblastine 13342 DB00570 Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA01 TBB2_HUMAN JUN_HUMAN MDR1_HUMAN -0.048 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.048 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN -0.048 ergotamine 3251 DB00696 Adrenergic alpha-Agonists.Analgesics, Non-Narcotic.Sympatholytics.Vasoconstrictor Agents N02CA01.N02CA02 ADA1A_HUMAN 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN ADA2A_HUMAN DRD2_HUMAN ADA2B_HUMAN SC6A2_HUMAN -0.048 dihydroergotamine 3066 DB00320 Analgesics.Analgesics, Non-Narcotic.Anti-migraine Agents.Dopamine Agonists.Sympatholytics.Vasoconstrictor Agents N02CA01 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.048 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available -0.048 bleomycin 72467 DB00290 Antibiotics, Antineoplastic.Antimetabolites L01DC01 DNL3_HUMAN DNL1_HUMAN -0.048 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available -0.048 cyproterone 3015 DB04839 Androgen Antagonists Not Available ANDR_HUMAN -0.048 abacavir 1971 DB01048 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF06 Not Available -0.048 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN -0.048 moxifloxacin 4259 DB00218 Anti-Bacterial Agents.Anti-Infective Agents.Quinolones J01MA14.S01AX22 TOP2A_HUMAN -0.048 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN # High scoring drugs (side-effects) 22.875 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available 16.617 bupropion 444 DB01156 Antidepressive Agents.Antidepressive Agents, Second-Generation.Dopamine Uptake Inhibitors N07BA02 SC6A3_HUMAN SC6A2_HUMAN 15.406 5-aminosalicylic acid 4075 DB00244 Anti-Inflammatory Agents, Non-Steroidal A07EC02 PGH1_HUMAN PGH2_HUMAN 6.164 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 6.164 saquinavir 60787 DB01232 Anti-HIV Agents.HIV Protease Inhibitors J05AE01 TNFA_HUMAN ALBU_HUMAN MDR1_HUMAN MRP1_HUMAN MRP2_HUMAN ABCG2_HUMAN 6.164 orlistat 4599 DB01083 Anti-Obesity Agents.Enzyme Inhibitors A08AB01 LIPP_HUMAN LIPL_HUMAN FAS_HUMAN 1.118 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN 1.118 ibuprofen 3672 DB01050 Analgesics.Analgesics, Non-Narcotic.Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) C01EB16.G02CC01.M01AE01.M01AE14.M02AA13 PGH1_HUMAN PGH2_HUMAN ALBU_HUMAN 1.118 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN 0.96 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN 0.96 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available 0.96 bimatoprost 5311027 DB00905 Antiglaucomic Agents.Antihypertensive Agents S01EE03 PF2R_HUMAN PE2R1_HUMAN PE2R3_HUMAN 0.96 travoprost 5282226 DB00287 Antiglaucoma preparations and miotics.Antihypertensive Agents.Ophthalmologicals.Prostaglandin analogues S01EE04 PF2R_HUMAN 0.96 brinzolamide 68844 DB01194 Antiglaucomic Agents.Carbonic Anhydrase Inhibitors.Ophthalmics S01EC04 CAH1_HUMAN CAH2_HUMAN -0.093 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.093 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN -0.093 buserelin 42615 Not Available Not Available Not Available Not Available -0.093 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.093 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.093 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.093 anastrozole 2187 DB01217 Antineoplastic Agents.Antineoplastic Agents, Hormonal.Aromatase Inhibitors L02BG03 CP19A_HUMAN -0.093 eplerenone 150310 DB00700 Aldosterone Antagonists.Antihypertensive Agents C03DA04 MCR_HUMAN -0.093 naltrexone 4428 DB00704 Alcohol Antagonists.Anti-craving Agents.Depressants.Narcotic Antagonists.Opiate Antagonists N07BB04 OPRM_HUMAN TNFA_HUMAN OPRK_HUMAN OPRD_HUMAN -0.093 gemifloxacin 72938 DB01155 Anti-Bacterial Agents J01MA15 Not Available -0.093 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available -0.093 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN -0.093 tPA 5530 DB00752 Anti-anxiety Agents.Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF04 5HT2A_HUMAN AOFB_HUMAN AOFA_HUMAN DRD2_HUMAN -0.093 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN -0.093 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.048 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.048 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.048 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.048 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.048 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.048 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.048 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.048 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.048 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.048 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.048 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.048 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.048 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.048 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.048 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.048 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.048 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.048 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.048 lactate 612 DB04398 Not Available Not Available Not Available -0.048 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.048 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.048 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.048 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.048 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.048 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.048 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.048 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.048 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.048 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN # Low scoring drugs (side-effects) -0.093 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.093 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.093 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.093 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.093 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.093 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.093 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.093 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.093 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.093 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.093 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.093 lactate 612 DB04398 Not Available Not Available Not Available -0.093 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.093 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.093 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.093 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.093 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.093 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.093 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.093 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.093 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.093 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.093 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.093 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.093 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.093 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.093 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.093 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.093 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN #### Component 75 (Correlation 0.485): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 3 saturated or aromatic nitrogen-containing ring size 5 (freq: 14) 0.008 >= 3 saturated or aromatic heteroatom-containing ring size 5 (freq: 17) # Non null, positive weight on side effects 0.981 pituitary.adenomas (freq: 4) 0.076 pregnancy.induced.hypertension (freq: 1) 0.076 toxemia.of.pregnancy (freq: 1) 0.076 bladder.atony (freq: 1) 0.076 adrenal.disease (freq: 1) 0.068 penile.swelling (freq: 1) 0.068 spondylosis (freq: 1) 0.068 lung.abscess (freq: 1) # High scoring drugs (substructures) 7.954 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available 7.954 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN 7.954 buserelin 42615 Not Available Not Available Not Available Not Available 7.954 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 7.954 ergotamine 3251 DB00696 Adrenergic alpha-Agonists.Analgesics, Non-Narcotic.Sympatholytics.Vasoconstrictor Agents N02CA01.N02CA02 ADA1A_HUMAN 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN ADA2A_HUMAN DRD2_HUMAN ADA2B_HUMAN SC6A2_HUMAN 7.954 dihydroergotamine 3066 DB00320 Analgesics.Analgesics, Non-Narcotic.Anti-migraine Agents.Dopamine Agonists.Sympatholytics.Vasoconstrictor Agents N02CA01 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 7.954 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN 7.954 vinblastine 13342 DB00570 Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA01 TBB2_HUMAN JUN_HUMAN MDR1_HUMAN 7.954 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN 7.954 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN 7.954 verteporfin 5362420 DB00460 Antineoplastic Agents.Antineovascularisation Agents.Photosensitizing Agents S01LA01 Not Available 7.954 bleomycin 72467 DB00290 Antibiotics, Antineoplastic.Antimetabolites L01DC01 DNL3_HUMAN DNL1_HUMAN 7.954 vitamin B12 2891 DB00115 Antianemic Agents.Essential Vitamin.Vitamins (Vitamin B Complex) B03BA01.B03BB01 AMNLS_HUMAN TCO1_HUMAN MTRR_HUMAN TCO2_HUMAN MMAA_HUMAN MMAB_HUMAN CUBN_HUMAN MUTA_HUMAN MMAC_HUMAN 7.954 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.069 tiotropium 60831 DB01409 Anticholinergic Agents.Bronchodilator Agents.Cholinergic Antagonists.Muscarinic Antagonists.Parasympatholytics R03BB04 ACM3_HUMAN -0.069 teniposide 5396 DB00444 Antineoplastic Agents.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors L01CB02 TOP2A_HUMAN -0.069 hydroxocobalamin 4479097 DB00200 Anti-anemic Agents.Hematinics.Nutritional Supplement.Vitamin B Complex B03BA03.V03AB33 MMAC_HUMAN TCO2_HUMAN MMAA_HUMAN AMNLS_HUMAN TCO1_HUMAN MUTA_HUMAN MTRR_HUMAN MMAB_HUMAN METH_HUMAN CUBN_HUMAN -0.128 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available -0.128 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN -0.128 tetracycline 5412 DB00759 Anti-Bacterial Agents.Antiprotozoals.Protein Synthesis Inhibitors.Tetracyclines A01AB13.A01AB21.D06AA02.D06AA03.D06AA04.G01AA07.J01AA03.J01AA06.J01AA07.J01AA09.S01AA02.S01AA04.S01AA09.S02AA08.S03AA02 PRIO_HUMAN -0.128 oxytetracycline 4645 DB00595 Anti-Bacterial Agents.Tetracyclines D06AA03.G01AA07.J01AA06.S01AA04 Not Available -0.128 doxycycline 3161 DB00254 Anti-Bacterial Agents.Antimalarials.Tetracyclines A01AB22.J01AA02 Not Available -0.128 demeclocycline 2983 DB00618 Anti-Bacterial Agents.Tetracyclines D06AA01.J01AA01 Not Available -0.128 cortisone 222786 DB01380 Anti-inflammatory Agents Not Available Not Available -0.128 prednisone 4900 DB00635 Adrenergic Agents.Anti-inflammatory Agents.Antineoplastic Agents.Antineoplastic Agents, Hormonal.Glucocorticoids A07EA03.H02AB07.H02AB15 GCR_HUMAN ANXA1_HUMAN -0.128 nedocromil sodium 50294 DB00716 Anti-Allergic Agents.Anti-Asthmatic Agents.Anti-inflammatory Agents R01AC07.R03BC03.S01GX04 CLTR1_HUMAN CLTR2_HUMAN PD2R_HUMAN HRH1_HUMAN FPR1_HUMAN -0.128 prazosin 4893 DB00457 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Antihypertensive Agents C02CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN -0.128 rifabutin 5361912 DB00615 Anti-Bacterial Agents.Antibiotics, Antitubercular J04AB04 HS90A_HUMAN ENPL_HUMAN -0.128 griseofulvin 3512 DB00400 Antibacterial Agents.Antibiotics, Antifungal D01AA08.D01BA01 Not Available # High scoring drugs (side-effects) 18.625 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 14.564 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN 14.564 buserelin 42615 Not Available Not Available Not Available Not Available 14.564 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN 4.429 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN 4.429 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN 1.947 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.083 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN -0.083 buspirone 2477 DB00490 Anti-anxiety Agents.Anxiolytics sedatives and hypnotics.Serotonin Agonists N05BE01 5HT1A_HUMAN DRD2_HUMAN -0.083 warfarin 6691 DB00682 Anticoagulants.Coumarin and Indandione Derivatives.Rodenticides B01AA03 VKOR1_HUMAN THRB_HUMAN VKORL_HUMAN -0.083 tetracycline 5412 DB00759 Anti-Bacterial Agents.Antiprotozoals.Protein Synthesis Inhibitors.Tetracyclines A01AB13.A01AB21.D06AA02.D06AA03.D06AA04.G01AA07.J01AA03.J01AA06.J01AA07.J01AA09.S01AA02.S01AA04.S01AA09.S02AA08.S03AA02 PRIO_HUMAN -0.083 diclofenac 3032 DB00586 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) D11AX18.M01AB05.M02AA15.S01BC03 PGH1_HUMAN PGH2_HUMAN TTHY_HUMAN -0.083 demeclocycline 2983 DB00618 Anti-Bacterial Agents.Tetracyclines D06AA01.J01AA01 Not Available -0.083 clopidogrel 2806 DB00758 Antiplatelet Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors B01AC04 P2Y12_HUMAN CP3A3_HUMAN LYAM3_HUMAN -0.083 oxytetracycline 4645 DB00595 Anti-Bacterial Agents.Tetracyclines D06AA03.G01AA07.J01AA06.S01AA04 Not Available -0.083 oxaliplatin 4609 DB00526 Antineoplastic Agents L01XA03 Not Available -0.083 fluticasone 62924 DB00588 Adrenergic Agents.Anti-Allergic Agents.Anti-inflammatory Agents.Bronchodilator Agents.Dermatologic Agents D07AC17.R01AD08.R03BA05 CBG_HUMAN PA24A_HUMAN GCR_HUMAN -0.083 dihydroergotamine 3066 DB00320 Analgesics.Analgesics, Non-Narcotic.Anti-migraine Agents.Dopamine Agonists.Sympatholytics.Vasoconstrictor Agents N02CA01 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.083 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.083 cyclosporine 2909 DB00091 Antifungal Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Immunomodulatory Agents.Immunosuppressive Agents L04AA01 CAMLG_HUMAN PPIA_HUMAN MDR1_HUMAN CANB2_HUMAN -0.083 capreomycin 3000502 DB00314 Anti-Bacterial Agents.Antibiotics, Antitubercular J04AB30 Not Available -0.083 iothalamate 2140 DB00271 Contrast Media V08AA01.V08AA04 Not Available -0.083 TDF 5481350 DB00300 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF07 Not Available -0.083 rifampicin 5381226 DB01045 Antibiotics.Antibiotics, Antitubercular.Antituberculosis Agents.Enzyme Inhibitors.Leprostatic Agents.Nucleic Acid Synthesis Inhibitors J04AB02 MDR1_HUMAN PXR_HUMAN -0.083 ritonavir 5076 DB00503 Anti-HIV Agents.HIV Protease Inhibitors J05AE03 Not Available -0.083 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.083 sumatriptan 5358 DB00669 Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC01 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT2B_HUMAN -0.083 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.083 tazarotene 5381 DB00799 Dermatologic Agents.Keratolytic Agents.Prodrugs.Teratogens D05AX05 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.128 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.128 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.128 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.128 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.128 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.128 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.128 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.128 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.128 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.128 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.128 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.128 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.128 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.128 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.128 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.128 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.128 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.128 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.128 DFMO 3009 Not Available Not Available Not Available Not Available -0.128 dicyclomine 3042 DB00804 Anticholinergic Agents.Antimuscarinics.Antispasmodics.Muscarinic Antagonists.Parasympatholytics A03AA07 ACM1_HUMAN -0.128 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.128 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.128 enflurane 3226 DB00228 Anesthetics, Inhalation.General Anesthetics N01AB04 AT2C1_HUMAN NU1M_HUMAN GLRA1_HUMAN GRIA1_HUMAN GBRA1_HUMAN KCNA1_HUMAN ATPD_HUMAN KCMA1_HUMAN -0.128 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.128 5-fluorocytosine 3366 DB01099 Antifungal Agents.Antifungals.Antimetabolites D01AE21.J02AX01 DNMT1_HUMAN -0.128 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG -0.128 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN -0.128 halothane 3562 DB01159 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB01 OPSD_HUMAN IRK6_HUMAN IRK3_HUMAN GBG2_HUMAN NPSR1_HUMAN GRIA1_HUMAN GBRA1_HUMAN GLRA1_HUMAN Q5SQR9_HUMAN AT2C1_HUMAN NU1M_HUMAN KCNN4_HUMAN ATPD_HUMAN ALBU_HUMAN -0.128 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN # Low scoring drugs (side-effects) -0.083 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.083 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.083 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.083 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.083 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.083 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.083 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.083 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.083 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.083 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.083 lactate 612 DB04398 Not Available Not Available Not Available -0.083 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.083 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.083 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.083 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.083 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.083 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.083 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.083 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.083 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.083 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.083 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.083 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.083 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.083 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.083 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.083 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.083 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.083 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available #### Component 54 (Correlation 0.465): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 2 any ring size 8 (freq: 2) 0.008 >= 1 saturated or aromatic carbon-only ring size 8 (freq: 5) # Non null, positive weight on side effects 0.705 autonomic.neuropathy (freq: 4) 0.705 acute.pulmonary.edema (freq: 4) 0.079 photopsia (freq: 15) # High scoring drugs (substructures) 21.141 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN 21.141 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN 0.059 granisetron 3510 DB00889 Antiemetics.Serotonin Antagonists A04AA02 5HT3R_HUMAN 5HT6R_HUMAN 0.059 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN 0.059 iloprost 5311181 DB01088 Antihypertensive Agents B01AC11 PE2R2_HUMAN PI2R_HUMAN TPA_HUMAN PDE4A_HUMAN -0.048 benazepril 2311 DB00542 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA07 ACET_HUMAN ACE_HUMAN -0.048 oxcarbazepine 34312 DB00776 Anticonvulsants N03AF02 SCN5A_HUMAN -0.048 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN -0.048 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.048 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.048 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.048 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.048 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.048 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.048 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available -0.048 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN -0.048 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN -0.048 moxifloxacin 4259 DB00218 Anti-Bacterial Agents.Anti-Infective Agents.Quinolones J01MA14.S01AX22 TOP2A_HUMAN -0.048 imatinib 5291 DB00619 Antineoplastic Agents.Protein Kinase Inhibitors L01XE01 ABCG2_HUMAN PGFRB_HUMAN ABL1_HUMAN KIT_HUMAN O43519_HUMAN NTRK1_HUMAN CSF1R_HUMAN MDR1_HUMAN PGFRA_HUMAN DDR1_HUMAN -0.048 norfloxacin 4539 DB01059 Anti-Bacterial Agents.Anti-Infectives.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA06.S01AX12 TOP2A_HUMAN -0.048 lomefloxacin 3948 DB00978 Anti-Infective Agents.Anti-Infective Agents, Urinary.Antitubercular Agents.Photosensitizing Agents J01MA07.S01AX17 TOP2A_HUMAN -0.048 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.048 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN -0.048 vinblastine 13342 DB00570 Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA01 TBB2_HUMAN JUN_HUMAN MDR1_HUMAN -0.048 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.048 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.048 amsacrine 2179 DB00276 Antineoplastic Agents.Intercalating Agents L01XX01 TOP2A_HUMAN KCNH2_HUMAN -0.048 meclofenamate 4036 DB00939 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors M01AG04.M02AA18 PGH1_HUMAN PGH2_HUMAN LOX5_HUMAN -0.048 aripiprazole 60795 DB01238 Antipsychotic Agents.Antipsychotics N05AX12 DRD2_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN # High scoring drugs (side-effects) 20.936 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN 11.027 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN 11.027 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN 10.416 cisplatin 5311048 DB00515 Antineoplastic Agents.Cross-Linking Reagents.Radiation-Sensitizing Agents L01XA01 Not Available 10.416 nebivolol 71301 DB04861 Adrenergic beta-Antagonists.Antihypertensive Agents.Vasodilator Agents Not Available ADRB1_HUMAN 10.416 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG 10.416 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN 0.506 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN 0.506 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 0.506 tramadol 5523 DB00193 Analgesics.Analgesics, Opioid.Narcotics N02AX02 OPRM_HUMAN SC6A2_HUMAN 5HT2C_HUMAN OPRK_HUMAN SC6A4_HUMAN 0.506 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN 0.506 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN 0.506 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN 0.506 clomiphene citrate 2800 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN 0.506 N-0437 57537 Not Available Not Available Not Available Not Available 0.506 duloxetine 60835 DB00476 Adrenergic Uptake Inhibitors.Antidepressive Agents.Dopamine Uptake Inhibitors.Serotonin Uptake Inhibitors N06AX21 SC6A4_HUMAN SC6A3_HUMAN SC6A2_HUMAN 0.506 aripiprazole 60795 DB01238 Antipsychotic Agents.Antipsychotics N05AX12 DRD2_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN 0.506 entacapone 4659568 DB00494 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX02 COMT_HUMAN 0.506 dexmedetomidine 60612 DB00633 Adrenergic alpha-Agonists.Analgesics.Analgesics, Non-Narcotic.Hypnotics and Sedatives N05CM18 ADA2A_HUMAN 0.506 fluocinolone acetonide 3381 DB00591 Anti-inflammatory Agents.Antipruritics.Glucocorticoids C05AA10.D07AC04.S01BA15 CBG_HUMAN PA24A_HUMAN -0.105 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.105 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.105 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN -0.105 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN -0.105 sumatriptan 5358 DB00669 Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC01 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT2B_HUMAN -0.105 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN -0.105 hydromorphone 3648 DB00327 Analgesics, Opioid.Narcotics N02AA03 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.105 oxycodone 4635 DB00497 Analgesics, Opioid.Antitussives.Narcotics.Opiate Agonists N02AA05 OPRM_HUMAN OPRK_HUMAN OPRD_HUMAN -0.105 clonidine 2803 DB00575 Adrenergic alpha-Agonists.Analgesics.Antihypertensive Agents.Central Alpha-Agonists.Sympatholytics C02AC01.N02CX02.S01EA03.S01EA04 ADA2A_HUMAN NK2R_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.048 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.048 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.048 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.048 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.048 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.048 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.048 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.048 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.048 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.048 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.048 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.048 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.048 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.048 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.048 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.048 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.048 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.048 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.048 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.048 lactate 612 DB04398 Not Available Not Available Not Available -0.048 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.048 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.048 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.048 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.048 abacavir 1971 DB01048 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF06 Not Available -0.048 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.048 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.048 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.048 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN # Low scoring drugs (side-effects) -0.105 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.105 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.105 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.105 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.105 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.105 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.105 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.105 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.105 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.105 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.105 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.105 lactate 612 DB04398 Not Available Not Available Not Available -0.105 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.105 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.105 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.105 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.105 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.105 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.105 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.105 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.105 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.105 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.105 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.105 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.105 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.105 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.105 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.105 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.105 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN #### Component 43 (Correlation 0.464): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 2 unsaturated non-aromatic carbon-only ring size 6 (freq: 8) 0.006 O=C-C-C-C-C(O)-C (freq: 85) 0.002 N-C:O:C (freq: 2) # Non null, positive weight on side effects 0.95 chronic.active.hepatitis (freq: 6) 0.189 hepatoma (freq: 14) 0.176 ophthalmoplegia (freq: 8) 0.173 dermatomyositis (freq: 8) # High scoring drugs (substructures) 10.501 ivermectin 6435110 DB00602 Anthelmintics.Antinematodal Agents.Antiprotozoal Agents P02CF01 Not Available 10.501 simvastatin 54454 DB00641 Anticholesteremic Agents.Antilipemic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA01 IL6_HUMAN ICAM1_HUMAN MMP3_HUMAN IL8_HUMAN BMP2_HUMAN CCL2_HUMAN MMP9_HUMAN VEGFA_HUMAN TNR5_HUMAN MK03_HUMAN HMDH_HUMAN CASP3_HUMAN RHOA_HUMAN RAC1_HUMAN TNFC_HUMAN PPARA_HUMAN CODA1_HUMAN O00157_HUMAN THRB_HUMAN ANGT_HUMAN TNFA_HUMAN IFNG_HUMAN ITB2_HUMAN PAI1_HUMAN CP3A3_HUMAN 10.501 pravastatin 4889 DB00175 Anticholesteremic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA03 MRP2_HUMAN HMDH_HUMAN PGT1_HUMAN ENK13_HUMAN RAC1_HUMAN SO1B1_HUMAN 10.501 lovastatin 3962 DB00227 Anticholesteremic Agents.Antineoplastic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA02 HMDH_HUMAN 10.48 mifepristone 4196 DB00834 Abortifacient Agents, Steroidal.Contraceptives, Oral, Synthetic.Contraceptives, Postcoital, Synthetic.Hormone Antagonists.Luteolytic Agents.Menstruation-Inducing Agents G03XB01 PRGR_HUMAN GCR_HUMAN 10.48 megestrol 19090 DB00351 Antineoplastic Agents, Hormonal.Contraceptives, Oral, Synthetic G03AC05.G03DB02.G03DB04.L02AB01 PRGR_HUMAN ESR1_HUMAN 10.48 cyproterone 3015 DB04839 Androgen Antagonists Not Available ANDR_HUMAN 10.48 ICL670 5493381 DB01609 Iron Chelating Agents Not Available Not Available -0.061 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available -0.061 oxaprozin 4614 DB00991 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AE12 PGH2_HUMAN -0.076 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN -0.076 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN -0.076 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.076 cinoxacin 2762 DB00827 Anti-Infective Agents J01MB06 Not Available -0.076 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN -0.076 bumetanide 2471 DB00887 Diuretics.Diuretics, Sulfamyl.Sodium Potassium Chloride Symporter Inhibitors C03CA02 S12A1_HUMAN CFTR_HUMAN S12A2_HUMAN S12A4_HUMAN S12A5_HUMAN -0.076 proparacaine 4935 DB00807 Anesthetics, Local.Local Anesthetics N01BA04 SC10A_HUMAN -0.076 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available -0.076 telithromycin 3002190 DB00976 Anti-Bacterial Agents.Ketolides J01FA15 CP3A3_HUMAN -0.076 amcinonide 2133 DB00288 Corticosteroids, topical D07AC11 GCR_HUMAN ANXA1_HUMAN -0.076 naltrexone 4428 DB00704 Alcohol Antagonists.Anti-craving Agents.Depressants.Narcotic Antagonists.Opiate Antagonists N07BB04 OPRM_HUMAN TNFA_HUMAN OPRK_HUMAN OPRD_HUMAN -0.076 naloxone 4425 DB01183 Antinarcotic Agents.Depressants.Narcotic Antagonists.Opiate Antagonists V03AB15 OPRM_HUMAN ESR1_HUMAN CREB1_HUMAN OPRD_HUMAN -0.076 hydromorphone 3648 DB00327 Analgesics, Opioid.Narcotics N02AA03 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.076 oxycodone 4635 DB00497 Analgesics, Opioid.Antitussives.Narcotics.Opiate Agonists N02AA05 OPRM_HUMAN OPRK_HUMAN OPRD_HUMAN -0.076 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN -0.076 raloxifene 5035 DB00481 Antihypocalcemic Agents.Bone Density Conservation Agents.Estrogen Antagonists.Osteoporosis Prophylactic.Selective Estrogen Receptor Modulators G03XC01 ESR1_HUMAN ESR2_HUMAN -0.076 ethacrynic acid 3278 DB00903 Diuretics.Enzyme Inhibitors C03CC01 S12A1_HUMAN ALBU_HUMAN AT1A1_HUMAN GSTP1_HUMAN -0.076 ezetimibe 150311 DB00973 Anticholesteremic Agents.Cholesterol Absorption Inhibitors C10AX09 NPCL1_HUMAN AMPN_HUMAN SOAT1_HUMAN -0.076 orlistat 4599 DB01083 Anti-Obesity Agents.Enzyme Inhibitors A08AB01 LIPP_HUMAN LIPL_HUMAN FAS_HUMAN # High scoring drugs (side-effects) 16.671 cerivastatin 2676 DB00439 Anticholesteremic Agents.Antilipemic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA06 HMDH_HUMAN 16.671 lovastatin 3962 DB00227 Anticholesteremic Agents.Antineoplastic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA02 HMDH_HUMAN 16.671 simvastatin 54454 DB00641 Anticholesteremic Agents.Antilipemic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA01 IL6_HUMAN ICAM1_HUMAN MMP3_HUMAN IL8_HUMAN BMP2_HUMAN CCL2_HUMAN MMP9_HUMAN VEGFA_HUMAN TNR5_HUMAN MK03_HUMAN HMDH_HUMAN CASP3_HUMAN RHOA_HUMAN RAC1_HUMAN TNFC_HUMAN PPARA_HUMAN CODA1_HUMAN O00157_HUMAN THRB_HUMAN ANGT_HUMAN TNFA_HUMAN IFNG_HUMAN ITB2_HUMAN PAI1_HUMAN CP3A3_HUMAN 16.671 pravastatin 4889 DB00175 Anticholesteremic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA03 MRP2_HUMAN HMDH_HUMAN PGT1_HUMAN ENK13_HUMAN RAC1_HUMAN SO1B1_HUMAN 14.839 fluvastatin 3403 DB01095 Anticholesteremic Agents.Antioxidants.Free Radical Scavengers.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA04 HMDH_HUMAN 11.46 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available 3.244 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 1.73 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 1.73 retinoic acid 5538 DB00755 Antineoplastic Agents.Cell Stimulants and Proliferants.Keratolytic Agents D10AD01.D10AD04.D10AD51.D10BA01.L01XX14.L01XX22 RARG1_HUMAN RXRB_HUMAN AL1A1_HUMAN RARG2_HUMAN RAI3_HUMAN RXRG_HUMAN DAX1_HUMAN AL1A2_HUMAN TIG1_HUMAN 1.696 cyclophosphamide 2907 DB00531 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Antirheumatic Agents.Immunosuppressive Agents.Mutagens.Myeloablative Agonists L01AA01.L01DB07 Not Available 1.696 quinapril 5005 DB00881 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA06 ACET_HUMAN ACE_HUMAN 1.696 D-penicillamine 4727 DB00859 Antidotes.Antirheumatic Agents.Chelating Agents M01CC01 CASP1_HUMAN KV3G_HUMAN 1.696 hydroxyurea 3657 DB01005 Antineoplastic Agents.Antisickling Agents.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors L01XX05 RIR1_HUMAN 1.378 clomiphene citrate 2800 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN 1.378 testosterone 5408 DB00624 Androgens G03BA02.G03BA03.G03EK01 ANDR_HUMAN ALBU_HUMAN SHBG_HUMAN ANFB_HUMAN 1.378 rabeprazole 5029 DB01129 Anti-Ulcer Agents.Enzyme Inhibitors A02BC04 ATP4B_HUMAN ATP4A_HUMAN 1.378 acamprosate 71158 DB00659 Alcohol Deterrents N07BB03 NMD3A_HUMAN MGR5_HUMAN MGR1_HUMAN MGR2_HUMAN MGR3_HUMAN 1.378 gemfibrozil 3463 DB01241 Antilipemic Agents.Fribic Acid Derivatives C10AB04 LIPL_HUMAN PPARA_HUMAN SO1B1_HUMAN 1.378 tizanidine 5487 DB00697 Adrenergic alpha-Agonists.Analgesics.Anticonvulsants.Muscle Relaxants.Muscle Relaxants, Central.Parasympatholytics.Skeletal Muscle Relaxants M03BX02 ADA2A_HUMAN 1.378 cyproterone 3015 DB04839 Androgen Antagonists Not Available ANDR_HUMAN 1.378 Mn-DPDP 3086672 Not Available Not Available Not Available Not Available -0.136 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN -0.136 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available -0.136 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN -0.136 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN -0.136 tramadol 5523 DB00193 Analgesics.Analgesics, Opioid.Narcotics N02AX02 OPRM_HUMAN SC6A2_HUMAN 5HT2C_HUMAN OPRK_HUMAN SC6A4_HUMAN -0.136 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG -0.136 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.136 cisplatin 5311048 DB00515 Antineoplastic Agents.Cross-Linking Reagents.Radiation-Sensitizing Agents L01XA01 Not Available # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.097 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.097 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.097 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.097 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.097 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.097 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.097 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.097 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.097 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.097 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.097 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.097 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.097 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.097 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.097 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.097 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.097 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.097 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.097 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.097 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.097 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.097 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.097 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.097 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.097 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN -0.097 oxcarbazepine 34312 DB00776 Anticonvulsants N03AF02 SCN5A_HUMAN -0.097 olopatadine 60865 DB00768 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Antihistamines.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating R01AC08.S01GX09 HRH1_HUMAN S10A1_HUMAN -0.097 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.097 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE # Low scoring drugs (side-effects) -0.136 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.136 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.136 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.136 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.136 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.136 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.136 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.136 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.136 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.136 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.136 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN -0.136 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN -0.136 alpha-methyl-p-tyrosine 3125 DB00765 Enzyme Inhibitors Not Available TY3H_HUMAN -0.136 galactose 206 DB03989 Not Available Not Available Not Available -0.136 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.136 zanamivir 5721 DB00558 Antiviral Agents.Enzyme Inhibitors.Neuraminidase Inhibitors J05AH01 Not Available -0.136 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.136 nalbuphine 4419 DB00844 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AF02 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.136 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.136 apomorphine 2215 DB00714 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists G04BE07.N04BC07 DRD2_HUMAN DRD1_HUMAN DRD4_HUMAN DRD3_HUMAN DRD5_HUMAN D1IP_HUMAN -0.136 trihexyphenidyl 5572 DB00376 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists N04AA01 ACM1_HUMAN -0.136 propoxyphene 10100 DB00647 Analgesics.Analgesics, Opioid.Antitussives.Narcotics N02AC04.N02AC54.N02AC74 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.136 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN -0.136 digoxin 3062 DB00390 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Cardiotonic Agents.Enzyme Inhibitors C01AA02.C01AA05.C01AA08.V03AB24 AT1A1_HUMAN SO1B1_HUMAN -0.136 methylergometrine 4140 DB00353 Oxytocics Not Available DRD1_HUMAN -0.136 meperidine 4058 DB00454 Adjuvants.Adjuvants, Anesthesia.Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists N02AB02 OPRK_HUMAN NMD3A_HUMAN -0.136 cabergoline 2512 DB00248 Antineoplastic Agents.Antiparkinson Agents.Dopamine Agonists G02CB03.N04BC06 DRD2_HUMAN -0.136 clonidine 2803 DB00575 Adrenergic alpha-Agonists.Analgesics.Antihypertensive Agents.Central Alpha-Agonists.Sympatholytics C02AC01.N02CX02.S01EA03.S01EA04 ADA2A_HUMAN NK2R_HUMAN -0.136 amphetamine 3007 DB00182 Adrenergic Agents.Adrenergic Uptake Inhibitors.Amphetamines.Central Nervous System Stimulants.Dopamine Agents.Dopamine Uptake Inhibitors.Sympathomimetics N06BA01.N06BA02 ADA1A_HUMAN ADA2A_HUMAN SC6A3_HUMAN CART_HUMAN TAAR1_HUMAN #### Component 9 (Correlation 0.459): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 Sc1c(N)cccc1 (freq: 21) 0.008 SC1C(N)CCCC1 (freq: 22) # Non null, positive weight on side effects 0.799 pheochromocytoma (freq: 7) 0.593 pigmentary.retinopathy (freq: 5) 0.096 mitral.insufficiency (freq: 10) # High scoring drugs (substructures) 6.472 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN 6.472 polythiazide 4870 DB01324 Antihypertensive Agents.Diuretics.Sodium Chloride Symporter Inhibitors C03AA05 S12A3_HUMAN 6.472 methyclothiazide 4121 DB00232 Diuretics.Diuretics, Thiazide.Sodium Chloride Symporter Inhibitors C03AA08 S12A1_HUMAN AT1A1_HUMAN CAH4_HUMAN KCMA1_HUMAN CAH2_HUMAN CAH1_HUMAN 6.472 hydroflumethiazide 3647 DB00774 Antihypertensive Agents.Diuretics.Diuretics, Thiazide.Sodium Chloride Symporter Inhibitors C03AA02 S12A1_HUMAN AT1A1_HUMAN CAH4_HUMAN KCMA1_HUMAN CAH2_HUMAN CAH1_HUMAN 6.472 hydrochlorothiazide 3639 DB00999 Antihypertensive Agents.Diuretics.Sodium Chloride Symporter Inhibitors C03AA03 S12A3_HUMAN CAH1_HUMAN CAH2_HUMAN CAH4_HUMAN KCMA1_HUMAN 6.472 chlorothiazide 2720 DB00880 Antihypertensive Agents.Diuretics.Diuretics, Thiazide.Sodium Chloride Symporter Inhibitors C03AA03.C03AA04 S12A3_HUMAN CAH1_HUMAN CAH2_HUMAN CAH4_HUMAN KCMA1_HUMAN 6.472 bendrofluazide 2315 DB00436 Antihypertensive Agents.Diuretics.Diuretics, Thiazide.Sodium Chloride Symporter Inhibitors C03AA01 S12A3_HUMAN CAH1_HUMAN CAH2_HUMAN CAH4_HUMAN KCMA1_HUMAN 6.472 argatroban 2232 DB00278 Anticoagulants.Platelet Aggregation Inhibitors B01AE03 THRB_HUMAN 6.472 diltiazem 3075 DB00343 Antihypertensive Agents.Calcium Channel Blockers.Calcium-channel blocking agents.Cardiovascular Agents.Vasodilator Agents C08DB01 CCG1_HUMAN 6.472 pipotiazine 62867 DB01621 Antipsychotic Agents Not Available Not Available 6.472 trifluoperazine 5566 DB00831 Antiemetics.Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AB06 DRD2_HUMAN ADA1A_HUMAN ATP4A_HUMAN D1IP_HUMAN 6.472 thioridazine 5452 DB00679 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AC02 ADA1A_HUMAN DRD2_HUMAN 5HT2A_HUMAN DRD1_HUMAN 6.472 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN 6.472 promethazine 4927 DB01069 Anti-Allergic Agents.Antipruritics.Histamine H1 Antagonists.Phenothiazine Derivatives D04AA10.R06AD02.R06AD05 CALM_HUMAN DRD2_HUMAN HRH1_HUMAN ACM4_HUMAN ACM1_HUMAN ACM5_HUMAN ADA1A_HUMAN 5HT2A_HUMAN ACM2_HUMAN ACM3_HUMAN 6.472 prochlorperazine 4917 DB00433 Antiemetics.Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AB04 DRD2_HUMAN 5HT2A_HUMAN HRH1_HUMAN DRD1_HUMAN 6.472 perphenazine 4748 DB00850 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AB03 DRD1_HUMAN DRD2_HUMAN ADA1A_HUMAN CALM_HUMAN CP2D6_HUMAN 6.472 mesoridazine 4078 DB00933 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AC03 DRD2_HUMAN 5HT2A_HUMAN 6.472 fluphenazine 3372 DB00623 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AB02 DRD2_HUMAN CALM_HUMAN DRD1_HUMAN 6.472 diazoxide 3019 DB01119 Antihypertensive Agents.Diuretics, Thiazide.Vasodilator Agents C02DA01.V03AH01 S12A3_HUMAN CAH1_HUMAN CAH2_HUMAN CAH4_HUMAN KCMA1_HUMAN AT1A1_HUMAN IRK11_HUMAN 6.472 chlorpromazine 2726 DB00477 Antiemetics.Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AA01 DRD2_HUMAN 5HT2A_HUMAN ALBU_HUMAN 6.472 quetiapine 5002 DB01224 Antipsychotic Agents.Antipsychotics N05AH04 5HT2A_HUMAN 5HT2C_HUMAN DRD2_HUMAN 5HT2B_HUMAN 5HT1A_HUMAN DRD1_HUMAN ADA1B_HUMAN HRH1_HUMAN -0.105 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN -0.157 ceftazidime 2650 DB00438 Anti-Bacterial Agents J01DD02 Not Available -0.157 cefoxitin 2637 DB01331 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DC01 Not Available -0.157 cefditoren 9571074 DB01066 Anti-Bacterial Agents J01DD16 Not Available -0.157 cefdinir 6398970 DB00535 Anti-Bacterial Agents.Anti-Infectives J01DD15 PERM_HUMAN -0.157 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available -0.157 cefixime 2675 DB00671 Anti-Bacterial Agents.Cephalosporins J01DD08 Not Available -0.157 ceftriaxone 2656 DB01212 Anti-Bacterial Agents.Cephalosporins J01DD04 Not Available # High scoring drugs (side-effects) 17.741 trifluoperazine 5566 DB00831 Antiemetics.Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AB06 DRD2_HUMAN ADA1A_HUMAN ATP4A_HUMAN D1IP_HUMAN 17.741 chlorpromazine 2726 DB00477 Antiemetics.Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AA01 DRD2_HUMAN 5HT2A_HUMAN ALBU_HUMAN 17.741 prochlorperazine 4917 DB00433 Antiemetics.Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AB04 DRD2_HUMAN 5HT2A_HUMAN HRH1_HUMAN DRD1_HUMAN 9.817 pipotiazine 62867 DB01621 Antipsychotic Agents Not Available Not Available 9.817 fluphenazine 3372 DB00623 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AB02 DRD2_HUMAN CALM_HUMAN DRD1_HUMAN 8.906 nadolol 4411 DB01203 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents.Sympatholytics C07AA12 ADRB1_HUMAN ADRB2_HUMAN 8.906 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN 7.798 perphenazine 4748 DB00850 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AB03 DRD1_HUMAN DRD2_HUMAN ADA1A_HUMAN CALM_HUMAN CP2D6_HUMAN 7.798 molindone 23897 DB01618 Antipsychotic Agents Not Available DRD2_HUMAN 0.784 atenolol 2249 DB00335 Adrenergic Agents.Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antiarrhythmic Agents.Antihypertensive Agents.Sympatholytics C07AB03.C07AB11 ADRB1_HUMAN 0.784 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 0.784 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN 0.784 lanreotide 365716 Not Available Not Available Not Available Not Available 0.784 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.126 ibuprofen 3672 DB01050 Analgesics.Analgesics, Non-Narcotic.Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) C01EB16.G02CC01.M01AE01.M01AE14.M02AA13 PGH1_HUMAN PGH2_HUMAN ALBU_HUMAN -0.126 cefdinir 6398970 DB00535 Anti-Bacterial Agents.Anti-Infectives J01DD15 PERM_HUMAN -0.126 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available -0.126 cefoxitin 2637 DB01331 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DC01 Not Available -0.126 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN -0.126 sulfasalazine 5353980 DB00795 Anti-Infective Agents.Anti-Inflammatory Agents, Non-Steroidal.Antirheumatic Agents.Gastrointestinal Agents.Sulfonamides A07EC01 THIL_HUMAN XCT_HUMAN -0.126 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available -0.126 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available -0.126 diclofenac 3032 DB00586 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) D11AX18.M01AB05.M02AA15.S01BC03 PGH1_HUMAN PGH2_HUMAN TTHY_HUMAN -0.126 naproxen 1302 DB00788 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Gout Suppressants G02CC02.M01AE02.M02AA12 PGH1_HUMAN PGH2_HUMAN -0.126 piroxicam 4856 DB00554 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors M01AC01.M02AA07.S01BC06 PGH1_HUMAN -0.126 oxaprozin 4614 DB00991 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AE12 PGH2_HUMAN -0.126 sulfadiazine 5215 DB00359 Anti-Infective Agents.Anti-Infectives.Antiprotozoal Agents.Antiprotozoals.Coccidiostats D06BA01.J01EC02 Not Available -0.126 sulindac 5352 DB00605 Anti-Inflammatory Agents, Non-Steroidal.Antineoplastic Agents.Cyclooxygenase Inhibitors M01AB02 PDE2A_HUMAN PGH2_HUMAN RASH_HUMAN EGF_HUMAN ALBU_HUMAN MMP2_HUMAN ALDR_HUMAN PGH1_HUMAN MK03_HUMAN PPARD_HUMAN -0.126 indomethacin 3715 DB00328 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cardiovascular Agents.Cyclooxygenase Inhibitors.Gout Suppressants.Nonsteroidal Antiinflammatory Agents (NSAIDs).Tocolytic Agents C01EB03.M01AB01 PGH1_HUMAN PGH2_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.157 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN -0.157 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.157 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.157 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.157 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.157 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.157 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.157 chlordiazepoxide 2712 DB00475 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA02 GBRA1_HUMAN -0.157 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.157 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.157 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.157 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.157 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.157 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.157 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.157 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.157 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.157 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.157 estazolam 3261 DB01215 Anti-anxiety Agents.Anticonvulsants.GABA Modulators N05CD04 BZRP_HUMAN -0.157 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.157 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.157 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.157 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.157 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.157 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.157 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.157 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.157 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.157 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN # Low scoring drugs (side-effects) -0.126 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.126 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN -0.126 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.126 bicarbonate 767 DB01390 Antidiarrheals Not Available Not Available -0.126 lithium 28112 DB01356 Not Available D11AX04.N05AN01 IMPA2_HUMAN IMPA1_HUMAN CTNB1_HUMAN GSK3B_HUMAN INPP_HUMAN -0.126 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.126 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.126 N-0437 57537 Not Available Not Available Not Available Not Available -0.126 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.126 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.126 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.126 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.126 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.126 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.126 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.126 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.126 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.126 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.126 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.126 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.126 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.126 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.126 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.126 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.126 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.126 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.126 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.126 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN -0.126 levobunolol 3914 DB01210 Adrenergic beta-Antagonists.EENT Drugs.Sympatholytics S01ED03 ADRB1_HUMAN ADRB2_HUMAN #### Component 59 (Correlation 0.45): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 1 saturated or aromatic carbon-only ring size 8 (freq: 5) 0.008 >= 2 any ring size 8 (freq: 2) # Non null, positive weight on side effects 0.914 hepatic.coma (freq: 8) 0.288 Cryptosporidiosis (freq: 2) 0.288 metabolic.encephalopathy (freq: 2) # High scoring drugs (substructures) 13.449 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN 13.449 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN 13.281 iloprost 5311181 DB01088 Antihypertensive Agents B01AC11 PE2R2_HUMAN PI2R_HUMAN TPA_HUMAN PDE4A_HUMAN 13.281 granisetron 3510 DB00889 Antiemetics.Serotonin Antagonists A04AA02 5HT3R_HUMAN 5HT6R_HUMAN 13.281 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.076 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN -0.076 mecamylamine 4032 DB00657 Antihypertensive Agents.Ganglionic Blockers.Nicotinic Antagonists C02BB01 ACHA2_HUMAN -0.076 indinavir 3706 DB00224 Anti-HIV Agents.HIV Protease Inhibitors J05AE02 Not Available -0.076 rocuronium 60696 DB00728 Neuromuscular Nondepolarizing Agents.Skeletal Muscle Relaxants M03AC09 ACHA2_HUMAN ACM2_HUMAN -0.076 vecuronium 39765 DB01339 Neuromuscular Nondepolarizing Agents.Nicotinic Antagonists M03AC03 Not Available -0.076 pancuronium 4675 DB01337 Neuromuscular Nondepolarizing Agents.Nicotinic Antagonists M03AC01 ACHA2_HUMAN -0.076 ETV 153941 DB00442 Antiviral Agents J05AF10 Not Available -0.076 mifepristone 4196 DB00834 Abortifacient Agents, Steroidal.Contraceptives, Oral, Synthetic.Contraceptives, Postcoital, Synthetic.Hormone Antagonists.Luteolytic Agents.Menstruation-Inducing Agents G03XB01 PRGR_HUMAN GCR_HUMAN -0.076 erlotinib 176870 DB00530 Protein Kinase Inhibitors L01XE03 EGFR_HUMAN -0.076 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available -0.076 danazol 2949 DB01406 Estrogen Antagonists G03XA01 ESR1_HUMAN GNRHR_HUMAN GNRR2_HUMAN SHBG_HUMAN CCL2_HUMAN -0.076 Implanon 40976 DB00294 Contraceptive Agents, Female.Contraceptives G03AC08 ESR1_HUMAN PRGR_HUMAN -0.076 levonorgestrel 4542 DB00367 Contraceptive Agents, Female.Contraceptives.Contraceptives, Oral, Synthetic G02BA03.G03AC03 PRGR_HUMAN ESR1_HUMAN -0.076 norethisterone 4536 DB00717 Contraceptives, Oral, Synthetic.Progestins G03AC01 PRGR_HUMAN SHBG_HUMAN -0.076 estrogen 3285 DB00977 Estrogens G03CA01 ESR1_HUMAN PXR_HUMAN -0.076 tazarotene 5381 DB00799 Dermatologic Agents.Keratolytic Agents.Prodrugs.Teratogens D05AX05 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN -0.076 terbinafine 5402 DB00857 Allylamines.Antifungal Agents.Antifungals.Enzyme Inhibitors.Trypanocidal Agents D01AE15.D01BA02 ERG1_HUMAN -0.076 methohexital 9034 DB00474 Anesthetics.Anesthetics, Intravenous.Barbiturates N01AF01.N05CA15 GBRA1_HUMAN -0.076 selegiline 5195 DB01037 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopaminergics.Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD01 AOFB_HUMAN -0.076 oxybutynin 4634 DB01062 Anticholinergic Agents.Antispasmodics.Genitourinary Smooth Muscle Relaxants.Muscarinic Antagonists.Parasympatholytics G04BD04 ACM1_HUMAN ACM2_HUMAN ACM3_HUMAN -0.076 ramipril 5038 DB00178 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA05 ACET_HUMAN ACE_HUMAN -0.076 ICL670 5493381 DB01609 Iron Chelating Agents Not Available Not Available -0.076 simvastatin 54454 DB00641 Anticholesteremic Agents.Antilipemic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA01 IL6_HUMAN ICAM1_HUMAN MMP3_HUMAN IL8_HUMAN BMP2_HUMAN CCL2_HUMAN MMP9_HUMAN VEGFA_HUMAN TNR5_HUMAN MK03_HUMAN HMDH_HUMAN CASP3_HUMAN RHOA_HUMAN RAC1_HUMAN TNFC_HUMAN PPARA_HUMAN CODA1_HUMAN O00157_HUMAN THRB_HUMAN ANGT_HUMAN TNFA_HUMAN IFNG_HUMAN ITB2_HUMAN PAI1_HUMAN CP3A3_HUMAN -0.076 pravastatin 4889 DB00175 Anticholesteremic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA03 MRP2_HUMAN HMDH_HUMAN PGT1_HUMAN ENK13_HUMAN RAC1_HUMAN SO1B1_HUMAN # High scoring drugs (side-effects) 12.009 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN 9.549 ritonavir 5076 DB00503 Anti-HIV Agents.HIV Protease Inhibitors J05AE03 Not Available 9.549 cyproterone 3015 DB04839 Androgen Antagonists Not Available ANDR_HUMAN 9.549 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN 9.549 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available 9.549 methylphenidate 4158 DB00422 Adrenergic Agents.Adrenergic Uptake Inhibitors.Central Nervous System Stimulants.Dopamine Uptake Inhibitors.Sympathomimetics N06BA04 SC6A3_HUMAN SC6A2_HUMAN SC6A4_HUMAN 9.549 granisetron 3510 DB00889 Antiemetics.Serotonin Antagonists A04AA02 5HT3R_HUMAN 5HT6R_HUMAN 9.549 capecitabine 60953 DB01101 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Prodrugs L01BC06 TYSY_HUMAN DPYD_HUMAN 9.549 fluoxymesterone 3387 DB01185 Anabolic Agents.Antineoplastic Agents, Hormonal G03BA01 SHBG_HUMAN ESR1_HUMAN ANDR_HUMAN PRLR_HUMAN 5.947 TMC114 213039 DB01264 Antiviral Agents.HIV Protease Inhibitors J05AE10 Not Available 5.947 nelarabine 96312 DB01280 Antineoplastic Agents L01BB07 Not Available -0.114 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN -0.114 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.114 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.114 ETV 153941 DB00442 Antiviral Agents J05AF10 Not Available -0.114 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.114 tramadol 5523 DB00193 Analgesics.Analgesics, Opioid.Narcotics N02AX02 OPRM_HUMAN SC6A2_HUMAN 5HT2C_HUMAN OPRK_HUMAN SC6A4_HUMAN -0.114 topiramate 5514 DB00273 Anti-Obesity Agents.Anticonvulsants.Neuroprotective Agents N03AX11 GBRA1_HUMAN SCN1A_HUMAN CAH2_HUMAN CAH4_HUMAN GRIK1_HUMAN -0.114 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.114 fludarabine 3367 DB01073 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BB05 DPOLA_HUMAN RIR1_HUMAN BCL2_HUMAN STAT1_HUMAN ADA_HUMAN -0.114 indinavir 3706 DB00224 Anti-HIV Agents.HIV Protease Inhibitors J05AE02 Not Available -0.114 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN -0.114 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.114 sumatriptan 5358 DB00669 Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC01 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT2B_HUMAN -0.114 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.114 eletriptan 77993 DB00216 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC06 5HT1D_HUMAN 5HT7R_HUMAN 5HT1A_HUMAN 5HT1E_HUMAN 5HT2B_HUMAN 5HT1F_HUMAN 5HT1B_HUMAN -0.114 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN -0.114 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN -0.114 pergolide 4745 DB01186 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists.Neuroprotective Agents N04BC02 DRD2_HUMAN DRD1_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.076 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.076 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.076 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.076 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.076 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.076 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.076 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.076 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.076 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.076 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.076 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.076 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.076 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.076 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.076 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.076 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.076 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.076 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.076 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.076 lactate 612 DB04398 Not Available Not Available Not Available -0.076 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.076 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.076 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.076 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.076 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.076 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.076 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.076 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.076 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN # Low scoring drugs (side-effects) -0.114 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.114 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.114 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.114 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.114 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.114 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.114 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.114 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.114 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.114 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.114 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.114 lactate 612 DB04398 Not Available Not Available Not Available -0.114 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.114 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.114 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.114 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.114 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.114 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.114 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.114 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.114 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.114 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.114 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.114 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.114 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.114 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.114 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.114 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.114 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN #### Component 78 (Correlation 0.443): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 3 saturated or aromatic heteroatom-containing ring size 5 (freq: 17) 0.008 >= 3 any ring size 5 (freq: 22) # Non null, positive weight on side effects 0.984 pituitary.adenomas (freq: 4) 0.065 brain.tumor (freq: 1) 0.063 pregnancy.induced.hypertension (freq: 1) 0.063 toxemia.of.pregnancy (freq: 1) 0.063 bladder.atony (freq: 1) 0.063 adrenal.disease (freq: 1) 0.063 penile.swelling (freq: 1) 0.063 spondylosis (freq: 1) 0.063 lung.abscess (freq: 1) # High scoring drugs (substructures) 7.204 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available 7.204 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN 7.204 buserelin 42615 Not Available Not Available Not Available Not Available 7.204 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 7.204 ergotamine 3251 DB00696 Adrenergic alpha-Agonists.Analgesics, Non-Narcotic.Sympatholytics.Vasoconstrictor Agents N02CA01.N02CA02 ADA1A_HUMAN 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN ADA2A_HUMAN DRD2_HUMAN ADA2B_HUMAN SC6A2_HUMAN 7.204 dihydroergotamine 3066 DB00320 Analgesics.Analgesics, Non-Narcotic.Anti-migraine Agents.Dopamine Agonists.Sympatholytics.Vasoconstrictor Agents N02CA01 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 7.204 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN 7.204 vinblastine 13342 DB00570 Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA01 TBB2_HUMAN JUN_HUMAN MDR1_HUMAN 7.204 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN 7.204 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN 7.204 verteporfin 5362420 DB00460 Antineoplastic Agents.Antineovascularisation Agents.Photosensitizing Agents S01LA01 Not Available 7.204 bleomycin 72467 DB00290 Antibiotics, Antineoplastic.Antimetabolites L01DC01 DNL3_HUMAN DNL1_HUMAN 7.204 vitamin B12 2891 DB00115 Antianemic Agents.Essential Vitamin.Vitamins (Vitamin B Complex) B03BA01.B03BB01 AMNLS_HUMAN TCO1_HUMAN MTRR_HUMAN TCO2_HUMAN MMAA_HUMAN MMAB_HUMAN CUBN_HUMAN MUTA_HUMAN MMAC_HUMAN 7.204 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN 7.204 tiotropium 60831 DB01409 Anticholinergic Agents.Bronchodilator Agents.Cholinergic Antagonists.Muscarinic Antagonists.Parasympatholytics R03BB04 ACM3_HUMAN 7.204 teniposide 5396 DB00444 Antineoplastic Agents.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors L01CB02 TOP2A_HUMAN 7.204 hydroxocobalamin 4479097 DB00200 Anti-anemic Agents.Hematinics.Nutritional Supplement.Vitamin B Complex B03BA03.V03AB33 MMAC_HUMAN TCO2_HUMAN MMAA_HUMAN AMNLS_HUMAN TCO1_HUMAN MUTA_HUMAN MTRR_HUMAN MMAB_HUMAN METH_HUMAN CUBN_HUMAN -0.089 amcinonide 2133 DB00288 Corticosteroids, topical D07AC11 GCR_HUMAN ANXA1_HUMAN -0.089 olmesartan medoxomil 130881 DB00275 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA08 AGTR1_HUMAN -0.089 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.089 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN -0.089 irbesartan 3749 DB01029 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA04 AGTR1_HUMAN ANGT_HUMAN JUN_HUMAN -0.141 fosinopril 3419 DB00492 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA09 ACET_HUMAN ACE_HUMAN -0.141 auranofin 6918453 DB00995 Antirheumatic Agents, Gold M01CB03 IKKB_HUMAN ALBU_HUMAN PRDX5_HUMAN -0.141 fosfomycin 3417 DB00828 Anti-Bacterial Agents J01XX01 Not Available -0.141 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN -0.141 prazosin 4893 DB00457 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Antihypertensive Agents C02CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN -0.141 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available -0.141 8-methoxypsoralen 4114 DB00553 Antineoplastic Agents.Cross-Linking Reagents.Photosensitizing Agents.Pigmenting Agents D05AD02.D05BA02 CP2A6_HUMAN # High scoring drugs (side-effects) 18.353 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 14.602 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN 14.602 buserelin 42615 Not Available Not Available Not Available Not Available 14.602 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN 3.652 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN 3.652 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN 1.86 teniposide 5396 DB00444 Antineoplastic Agents.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors L01CB02 TOP2A_HUMAN 1.792 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.083 fosinopril 3419 DB00492 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA09 ACET_HUMAN ACE_HUMAN -0.083 perindopril 60184 DB00790 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA04 ACE_HUMAN IAPP_HUMAN -0.083 sotalol 5253 DB00489 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Sympatholytics C07AA07.C07AA57 KCNH2_HUMAN -0.083 irbesartan 3749 DB01029 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA04 AGTR1_HUMAN ANGT_HUMAN JUN_HUMAN -0.083 captopril 2550 DB01197 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA01 ACET_HUMAN ALBU_HUMAN AT1A1_HUMAN ACE_HUMAN -0.083 auranofin 6918453 DB00995 Antirheumatic Agents, Gold M01CB03 IKKB_HUMAN ALBU_HUMAN PRDX5_HUMAN -0.083 retinoic acid 5538 DB00755 Antineoplastic Agents.Cell Stimulants and Proliferants.Keratolytic Agents D10AD01.D10AD04.D10AD51.D10BA01.L01XX14.L01XX22 RARG1_HUMAN RXRB_HUMAN AL1A1_HUMAN RARG2_HUMAN RAI3_HUMAN RXRG_HUMAN DAX1_HUMAN AL1A2_HUMAN TIG1_HUMAN -0.083 tacrolimus 5372 DB00864 Immunosuppressive Agents D11AX14.L04AA05 FKB1A_HUMAN -0.083 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.083 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available -0.083 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN -0.083 dasatinib 3062316 DB01254 Protein Kinase Inhibitors L01XE06 STA5B_HUMAN ABL1_HUMAN ABL2_HUMAN SRC_HUMAN FYN_HUMAN LCK_HUMAN YES_HUMAN KIT_HUMAN PGFRB_HUMAN EPHA2_HUMAN -0.083 cetirizine 2678 DB00341 Anti-Allergic Agents.Antihistamines.Histamine H1 Antagonists, Non-Sedating R06AE07.R06AE09 HRH1_HUMAN -0.083 ribavirin 5064 DB00811 Antimetabolites.Antiviral Agents J05AB04 ENPP1_HUMAN 5NTC_HUMAN IMDH1_HUMAN -0.083 D-penicillamine 4727 DB00859 Antidotes.Antirheumatic Agents.Chelating Agents M01CC01 CASP1_HUMAN KV3G_HUMAN -0.083 zidovudine 5726 DB00495 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF01 Not Available -0.083 bendrofluazide 2315 DB00436 Antihypertensive Agents.Diuretics.Diuretics, Thiazide.Sodium Chloride Symporter Inhibitors C03AA01 S12A3_HUMAN CAH1_HUMAN CAH2_HUMAN CAH4_HUMAN KCMA1_HUMAN -0.083 propylthiouracil 657298 DB00550 Antimetabolites.Antithyroid Agents H03BA02 PERT_HUMAN -0.083 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN -0.083 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN -0.083 buspirone 2477 DB00490 Anti-anxiety Agents.Anxiolytics sedatives and hypnotics.Serotonin Agonists N05BE01 5HT1A_HUMAN DRD2_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.141 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.141 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.141 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.141 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.141 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.141 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.141 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.141 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.141 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.141 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.141 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.141 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.141 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.141 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.141 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.141 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.141 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.141 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.141 DFMO 3009 Not Available Not Available Not Available Not Available -0.141 dicyclomine 3042 DB00804 Anticholinergic Agents.Antimuscarinics.Antispasmodics.Muscarinic Antagonists.Parasympatholytics A03AA07 ACM1_HUMAN -0.141 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.141 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.141 enflurane 3226 DB00228 Anesthetics, Inhalation.General Anesthetics N01AB04 AT2C1_HUMAN NU1M_HUMAN GLRA1_HUMAN GRIA1_HUMAN GBRA1_HUMAN KCNA1_HUMAN ATPD_HUMAN KCMA1_HUMAN -0.141 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.141 5-fluorocytosine 3366 DB01099 Antifungal Agents.Antifungals.Antimetabolites D01AE21.J02AX01 DNMT1_HUMAN -0.141 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG -0.141 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN -0.141 halothane 3562 DB01159 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB01 OPSD_HUMAN IRK6_HUMAN IRK3_HUMAN GBG2_HUMAN NPSR1_HUMAN GRIA1_HUMAN GBRA1_HUMAN GLRA1_HUMAN Q5SQR9_HUMAN AT2C1_HUMAN NU1M_HUMAN KCNN4_HUMAN ATPD_HUMAN ALBU_HUMAN -0.141 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN # Low scoring drugs (side-effects) -0.083 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.083 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.083 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.083 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.083 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.083 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.083 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.083 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.083 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.083 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.083 lactate 612 DB04398 Not Available Not Available Not Available -0.083 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.083 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.083 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.083 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.083 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.083 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.083 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.083 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.083 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.083 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.083 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.083 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.083 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.083 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.083 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.083 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.083 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.083 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available #### Component 15 (Correlation 0.442): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 O=N-C:C (freq: 27) 0.008 N(-C)(=O) (freq: 30) # Non null, positive weight on side effects 0.333 diverticulosis (freq: 1) 0.333 juvenile.rheumatoid.arthritis (freq: 1) 0.333 Gastrointestinal.Obstruction (freq: 1) 0.333 chronic.schizophrenic (freq: 1) 0.333 Hypertensive.encephalopathy (freq: 1) 0.333 bradyarrhythmias (freq: 1) 0.333 vitamin.B.deficiency (freq: 1) 0.333 encopresis (freq: 1) 0.333 carotid.stenosis (freq: 1) # High scoring drugs (substructures) 5.686 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN 5.686 sulfisoxazole 5344 DB00263 Anti-Infective Agents.Anti-Infectives.Sulfonamides J01EB05 Not Available 5.686 azathioprine 2265 DB00993 Antimetabolites.Antimetabolites, Antineoplastic.Antirheumatic Agents.Immunosuppressive Agents L04AX01 AMPD3_HUMAN HPRT_HUMAN PUR1_HUMAN IMDH1_HUMAN IMDH2_HUMAN GUAA_HUMAN GMPR1_HUMAN GMPR2_HUMAN PUR8_HUMAN B1AQM5_HUMAN AMPD1_HUMAN AMPD2_HUMAN 5.686 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available 5.686 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available 5.686 danazol 2949 DB01406 Estrogen Antagonists G03XA01 ESR1_HUMAN GNRHR_HUMAN GNRR2_HUMAN SHBG_HUMAN CCL2_HUMAN 5.686 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN 5.686 entacapone 4659568 DB00494 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX02 COMT_HUMAN 5.686 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available 5.686 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available 5.686 nimodipine 4497 DB00393 Antihypertensive Agents.Calcium Channel Blockers.Vasodilator Agents C08CA06 CCG1_HUMAN 5.686 nilutamide 4493 DB00665 Androgen Antagonists.Antineoplastic Agents L02BB02 ADA1A_HUMAN ANDR_HUMAN 5.686 nifedipine 4485 DB01115 Calcium Channel Blockers.Dihydropyridines.Tocolytic Agents.Vasodilator Agents C08CA05 CAC2D_HUMAN 5.686 nicardipine 4473 DB00622 Antiarrhythmic Agents.Antihypertensive Agents.Calcium Channel Blockers.Dihydropyridines.Vasodilator Agents C08CA04 CAC1C_HUMAN MDR1_HUMAN ABCG2_HUMAN 5.686 isradipine 3784 DB00270 Antihypertensive Agents.Calcium Channel Blockers.Vasodilator Agents C08CA03 CAC2D_HUMAN CAC1C_HUMAN 5.686 dantrolene 2951 DB01219 Muscle Relaxants, Central M03CA01 RYR1_HUMAN ALBU_HUMAN 5.686 chloramphenicol 298 DB00446 Anti-Bacterial Agents.Protein Synthesis Inhibitors D06AX02.D10AF03.G01AA05.J01BA01.S01AA01.S02AA01.S03AA08 DAF_HUMAN 5.686 tinidazole 5479 DB00911 Alkylating Agents.Anti-Infectives.Antiprotozoals.Antitrichomonal Agents J01XD02.P01AB02 Not Available 5.686 9-hydroxyrisperidone 115237 DB01267 Antipsychotic Agents N05AX13 DRD2_HUMAN 5HT2A_HUMAN 5.686 zonisamide 5734 DB00909 Anticonvulsants.Antioxidants N03AX15 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN 5.686 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN 5.686 leflunomide 3899 DB01097 Adjuvants.Anti-inflammatory Agents.Antineoplastic Agents.Antiparasitic Agents.Antirheumatic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents L04AA13 PYRD_HUMAN LOX5_HUMAN 5.686 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN 5.686 flutamide 3397 DB00499 Androgen Antagonists.Antineoplastic Agents, Hormonal L02BB01 ANDR_HUMAN 5.686 metronidazole 4173 DB00916 Anti-Infective Agents.Anti-Infectives.Antiprotozoal Agents.Antiprotozoals.Radiation-Sensitizing Agents A01AB17.D06BX01.G01AF01.J01XD01.P01AB01 Not Available 5.686 nitrazepam 4506 DB01595 Anti-anxiety Agents.Anticonvulsants.GABA Modulators.Hypnotics and Sedatives N05CD02.N05CD03 GBRA1_HUMAN 5.686 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.134 nizatidine 4513 DB00585 Anti-Ulcer Agents.Histamine H2 Antagonists A02BA04 HRH2_HUMAN -0.134 ranitidine 5039 DB00863 Anti-Ulcer Agents.Histamine H2 Antagonists A02BA02.A02BA07 HRH2_HUMAN # High scoring drugs (side-effects) 29.699 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN 9.832 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available 9.832 leflunomide 3899 DB01097 Adjuvants.Anti-inflammatory Agents.Antineoplastic Agents.Antiparasitic Agents.Antirheumatic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents L04AA13 PYRD_HUMAN LOX5_HUMAN 9.832 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN 9.832 nifedipine 4485 DB01115 Calcium Channel Blockers.Dihydropyridines.Tocolytic Agents.Vasodilator Agents C08CA05 CAC2D_HUMAN 9.832 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN 9.832 9-hydroxyrisperidone 115237 DB01267 Antipsychotic Agents N05AX13 DRD2_HUMAN 5HT2A_HUMAN -0.101 alendronate 2088 DB00630 Antihypocalcemic Agents.Antiresorptives.Bisphosphonates.Bone Density Conservation Agents M05BA04 FPPS_HUMAN PTN4_HUMAN -0.101 pamidronate 4674 DB00282 Anti-inflammatory Agents.Antineoplastic Agents.Bisphosphonates.Bone Density Conservation Agents M05BA03 FPPS_HUMAN -0.101 zoledronic acid 68740 DB00399 Antihypocalcemic Agents.Antiresorptives.Bisphosphonates.Bone Density Conservation Agents M05BA08 FPPS_HUMAN -0.101 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.101 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN -0.101 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN -0.101 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available -0.101 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN -0.101 naproxen 1302 DB00788 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Gout Suppressants G02CC02.M01AE02.M02AA12 PGH1_HUMAN PGH2_HUMAN -0.101 flurbiprofen 3394 DB00712 Analgesics.Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Carbonic Anhydrase Inhibitors.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AE09.M02AA19.S01BC04 PGH2_HUMAN PGH1_HUMAN ALBU_HUMAN -0.101 methotrexate 4112 DB00563 Abortifacient Agents.Abortifacient Agents, Nonsteroidal.Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Folic Acid Antagonists.Immunosuppressive Agents.Nucleic Acid Synthesis Inhibitors L01BA01.L04AX03 DYR_HUMAN ALBU_HUMAN -0.101 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.101 fluoxetine 3386 DB00472 Antidepressants, Second-Generation.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB03 SC6A4_HUMAN -0.101 imatinib 5291 DB00619 Antineoplastic Agents.Protein Kinase Inhibitors L01XE01 ABCG2_HUMAN PGFRB_HUMAN ABL1_HUMAN KIT_HUMAN O43519_HUMAN NTRK1_HUMAN CSF1R_HUMAN MDR1_HUMAN PGFRA_HUMAN DDR1_HUMAN -0.101 EHDP 3305 DB01077 Antihypocalcemic Agents.Antineoplastic Agents.Bisphosphonates.Bone Density Conservation Agents.Osteoporosis Prophylactic M05BA01.M05BB01 Not Available -0.101 procarbazine 4915 DB01168 Antineoplastic Agents L01XB01 Not Available -0.101 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN -0.101 dexamethasone 3003 DB01234 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Antineoplastic Agents, Hormonal.Glucocorticoids A01AC02.C05AA09.D07AB19.D07XB05.D10AA03.H02AB02.R01AD03.S01BA01.S01CB01.S02BA06.S03BA01 GCR_HUMAN ANXA1_HUMAN NOS2A_HUMAN SDF1_HUMAN DAX1_HUMAN NFKB1_HUMAN -0.101 octreotide 54374 DB00104 Anabolic Agents.Antineoplastic Agents, Hormonal.Gastrointestinal Agents.Hormone Replacement Agents H01CB02 SSR1_HUMAN SSR5_HUMAN NK2R_HUMAN -0.101 risedronate 5245 DB00884 Antihypocalcemic Agents.Antiresorptives.Bisphosphonates.Bone Density Conservation Agents.Calcium Channel Blockers M05BA07 FPPS_HUMAN -0.101 ibandronate 60852 DB00710 Antihypocalcemic Agents.Antiresorptives.Bisphosphonates.Bone Density Conservation Agents M05BA06 FPPS_HUMAN -0.101 clodronate 25419 DB00720 Antihypocalcemic Agents.Antineoplastic Agents.Bisphosphonates.Bone Density Conservation Agents.Osteoporosis Prophylactic M05BA02 ADT2_HUMAN ADT1_HUMAN ADT3_HUMAN PTN1_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.178 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.178 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.178 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.178 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.178 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.178 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.178 chlordiazepoxide 2712 DB00475 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA02 GBRA1_HUMAN -0.178 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.178 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.178 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.178 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.178 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.178 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.178 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.178 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.178 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.178 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.178 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.178 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.178 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.178 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.178 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.178 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.178 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.178 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.178 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.178 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.178 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.178 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available # Low scoring drugs (side-effects) -0.101 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.101 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.101 bicarbonate 767 DB01390 Antidiarrheals Not Available Not Available -0.101 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.101 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.101 N-0437 57537 Not Available Not Available Not Available Not Available -0.101 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.101 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.101 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.101 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.101 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.101 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.101 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.101 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.101 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.101 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.101 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.101 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.101 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.101 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.101 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.101 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.101 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.101 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.101 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN -0.101 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.101 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.101 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.101 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN #### Component 88 (Correlation 0.439): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 C:C:N:N:C (freq: 9) 0.008 N-N-C:C (freq: 17) # Non null, positive weight on side effects 0.965 intermittent.abdominal.pain (freq: 1) 0.14 global.amnesia (freq: 2) 0.128 red.cell.aplasia (freq: 2) 0.128 Aortic.valve.incompetence (freq: 2) 0.128 osteitis (freq: 2) # High scoring drugs (substructures) 9.934 hydralazine 3637 DB01275 Antihypertensive Agents.Vasodilator Agents C02DB01.C02DB02 AOC3_HUMAN P4HA1_HUMAN 9.934 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN 9.934 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN 9.934 allopurinol 83786 DB00437 Antimetabolites.Enzyme Inhibitors.Enzyme Inhibitors Antimetabolites.Free Radical Scavengers.Gout Suppressants M04AA01 XDH_HUMAN 9.934 4-methylpyrazole 3406 DB01213 Antidotes V03AB34 ADH1A_HUMAN ADH1B_HUMAN ADH1G_HUMAN CATA_HUMAN 9.934 celecoxib 2662 DB00482 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors L01XX33.M01AH01 PGH2_HUMAN PDPK1_HUMAN 9.934 granisetron 3510 DB00889 Antiemetics.Serotonin Antagonists A04AA02 5HT3R_HUMAN 5HT6R_HUMAN 9.934 benzydamine 12555 Not Available Not Available Not Available Not Available 9.934 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN -0.044 indapamide 3702 DB00808 Antihypertensive Agents.Diuretics C03BA11 KCNQ1_HUMAN KCNE1_HUMAN -0.044 sulfinpyrazone 5342 DB01138 Uricosuric Agents M04AB02 MRP1_HUMAN MRP2_HUMAN -0.044 ICL670 5493381 DB01609 Iron Chelating Agents Not Available Not Available -0.044 vardenafil 110634 DB00862 Anti-Impotence Agents.Phosphodiesterase Inhibitors.Vasoconstrictor Agents G04BE09 PDE5A_HUMAN -0.044 cinoxacin 2762 DB00827 Anti-Infective Agents J01MB06 Not Available -0.044 ads 5462337 DB01250 Anti-Inflammatory Agents, Non-Steroidal.Gastrointestinal Agents A07EC03 Not Available -0.044 balsalazide 5362070 DB01014 Anti-Inflammatory Agents, Non-Steroidal.Anti-Ulcer Agents.Gastrointestinal Agents A07EC04 PGH1_HUMAN PGH2_HUMAN -0.044 sulfasalazine 5353980 DB00795 Anti-Infective Agents.Anti-Inflammatory Agents, Non-Steroidal.Antirheumatic Agents.Gastrointestinal Agents.Sulfonamides A07EC01 THIL_HUMAN XCT_HUMAN -0.102 omeprazole 4594 DB00338 Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC01.A02BC05 ATP4A_HUMAN -0.102 rabeprazole 5029 DB01129 Anti-Ulcer Agents.Enzyme Inhibitors A02BC04 ATP4B_HUMAN ATP4A_HUMAN -0.102 lansoprazole 3883 DB00448 Anti-Infective Agents.Anti-Infectives.Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC03 ATP4A_HUMAN -0.102 pantoprazole 4679 DB00213 Anti-Ulcer Agents.Proton-pump Inhibitors A02BC02 AT1A1_HUMAN AT12A_HUMAN ATP4A_HUMAN -0.102 acetazolamide 1986 DB00819 Anticonvulsants.Carbonic Anhydrase Inhibitors.Diuretics S01EC01 CAH1_HUMAN AQP1_HUMAN CAH12_HUMAN CAH2_HUMAN CAH14_MOUSE -0.102 tipranavir 65027 DB00932 Anti-HIV Agents.HIV Protease Inhibitors J05AE09 Not Available -0.102 BCNU 2578 DB00262 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AD01 GSHR_HUMAN -0.102 temozolomide 5394 DB00853 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AX03 Not Available -0.102 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available -0.102 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.102 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN -0.102 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN # High scoring drugs (side-effects) 28.701 allopurinol 83786 DB00437 Antimetabolites.Enzyme Inhibitors.Enzyme Inhibitors Antimetabolites.Free Radical Scavengers.Gout Suppressants M04AA01 XDH_HUMAN 5.339 celecoxib 2662 DB00482 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors L01XX33.M01AH01 PGH2_HUMAN PDPK1_HUMAN 2.886 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN 2.886 vardenafil 110634 DB00862 Anti-Impotence Agents.Phosphodiesterase Inhibitors.Vasoconstrictor Agents G04BE09 PDE5A_HUMAN 2.641 D-penicillamine 4727 DB00859 Antidotes.Antirheumatic Agents.Chelating Agents M01CC01 CASP1_HUMAN KV3G_HUMAN 2.641 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN 2.641 lanreotide 365716 Not Available Not Available Not Available Not Available 2.641 retinoic acid 5538 DB00755 Antineoplastic Agents.Cell Stimulants and Proliferants.Keratolytic Agents D10AD01.D10AD04.D10AD51.D10BA01.L01XX14.L01XX22 RARG1_HUMAN RXRB_HUMAN AL1A1_HUMAN RARG2_HUMAN RAI3_HUMAN RXRG_HUMAN DAX1_HUMAN AL1A2_HUMAN TIG1_HUMAN -0.057 lansoprazole 3883 DB00448 Anti-Infective Agents.Anti-Infectives.Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC03 ATP4A_HUMAN -0.057 rabeprazole 5029 DB01129 Anti-Ulcer Agents.Enzyme Inhibitors A02BC04 ATP4B_HUMAN ATP4A_HUMAN -0.057 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN -0.057 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN -0.057 desferrioxamine 2973 DB00746 Chelating agent.Iron Chelating Agents.Siderophores V03AC01 Not Available -0.057 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN -0.057 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.057 omeprazole 4594 DB00338 Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC01.A02BC05 ATP4A_HUMAN -0.057 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.057 cysteamine 6058 DB00847 Nephropathic cystinosis therapy.Radiation-Protective Agents A16AA04 SMS_HUMAN -0.057 capecitabine 60953 DB01101 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Prodrugs L01BC06 TYSY_HUMAN DPYD_HUMAN -0.057 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN -0.057 pergolide 4745 DB01186 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists.Neuroprotective Agents N04BC02 DRD2_HUMAN DRD1_HUMAN -0.057 paroxetine 4691 DB00715 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB05 SC6A4_HUMAN SC6A2_HUMAN 5HT2A_HUMAN -0.057 tacrolimus 5372 DB00864 Immunosuppressive Agents D11AX14.L04AA05 FKB1A_HUMAN -0.057 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN -0.057 indapamide 3702 DB00808 Antihypertensive Agents.Diuretics C03BA11 KCNQ1_HUMAN KCNE1_HUMAN -0.057 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available -0.057 delavirdine 5625 DB00705 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG02 Not Available -0.057 pantoprazole 4679 DB00213 Anti-Ulcer Agents.Proton-pump Inhibitors A02BC02 AT1A1_HUMAN AT12A_HUMAN ATP4A_HUMAN -0.057 propafenone 4932 DB01182 Anti-Arrhythmia Agents C01BC03 SCN5A_HUMAN KCNH2_HUMAN MDR1_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.102 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.102 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.102 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.102 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.102 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.102 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.102 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.102 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available -0.102 minoxidil 4201 DB00350 Antihypertensive Agents.Vasodilator Agents C02DC01.D11AX01 IRK1_HUMAN PGH1_HUMAN PLOD1_HUMAN -0.102 penciclovir 4725 DB00299 Antiviral Agents D06BB06.J05AB13 Not Available -0.102 pentoxifylline 4740 DB00806 Free Radical Scavengers.Hematologic Agents.Hemorrheologic Agents.Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Radiation-Protective Agents.Vasodilator Agents C04AD03 PDE4B_HUMAN PDE4A_HUMAN 5NTD_HUMAN PDE5A_HUMAN -0.102 timolol 5478 DB00373 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents C07AA06.S01ED01 ADRB1_HUMAN ADRB2_HUMAN -0.102 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.102 Tadenan 12620 DB00632 Antiviral Agents.Dermatologicals D06BB11 Not Available -0.102 choline theophyllinate 20585 DB01303 Bronchodilator Agents R03DA02 Not Available -0.102 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -0.102 FTC 60877 DB00879 Anti-HIV Agents.Antiviral Agents J05AF09 Not Available -0.102 betahistine 2366 Not Available Not Available Not Available Not Available -0.102 amrinone 3698 DB01427 Calcium Channel Blockers.Cardiotonic Agents.Phosphodiesterase Inhibitors.Vasodilator Agents C01CE01 PDE4B_HUMAN TNFA_HUMAN PDE3A_HUMAN -0.102 pyridostigmine 4991 DB00545 Antimyasthenics.Cholinesterase Inhibitors.Parasympathomimetics N07AA02 ACES_HUMAN -0.102 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.102 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.102 thymidine 1134 DB01265 Antiviral Agents.Reverse Transcriptase Inhibitors J05AF11 Not Available -0.102 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.102 dipyridamole 3108 DB00975 Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Vasodilator Agents B01AC07.C01DX20 PDE10_HUMAN PDE5A_HUMAN MDR1_HUMAN PDE4A_HUMAN ADA_HUMAN -0.102 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.102 gemcitabine 3461 DB00441 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents.Radiation-Sensitizing Agents L01BC05 RIR1_HUMAN KCY_HUMAN TYSY_HUMAN -0.102 oseltamivir 4603 DB00198 Antiviral Agents.Enzyme Inhibitors J05AH02 NEUR1_HUMAN -0.102 stavudine 5155 DB00649 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF04 Not Available # Low scoring drugs (side-effects) -0.057 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.057 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.057 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.057 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.057 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.057 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.057 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.057 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.057 lactate 612 DB04398 Not Available Not Available Not Available -0.057 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.057 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.057 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.057 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.057 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.057 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.057 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.057 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.057 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.057 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.057 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.057 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.057 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.057 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.057 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.057 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.057 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.057 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available -0.057 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.057 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN #### Component 58 (Correlation 0.435): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 CC1CC(N)CC1 (freq: 7) 0.004 C(#C)(-C) (freq: 15) 0.004 C#C (freq: 15) # Non null, positive weight on side effects 0.957 hydroureter (freq: 1) 0.233 lactose.intolerance (freq: 3) 0.107 muscle.atrophy (freq: 15) 0.098 bipolar.disorder (freq: 4) 0.093 hemophilia (freq: 4) # High scoring drugs (substructures) 11.273 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN 11.211 mecamylamine 4032 DB00657 Antihypertensive Agents.Ganglionic Blockers.Nicotinic Antagonists C02BB01 ACHA2_HUMAN 11.211 indinavir 3706 DB00224 Anti-HIV Agents.HIV Protease Inhibitors J05AE02 Not Available 11.211 rocuronium 60696 DB00728 Neuromuscular Nondepolarizing Agents.Skeletal Muscle Relaxants M03AC09 ACHA2_HUMAN ACM2_HUMAN 11.211 vecuronium 39765 DB01339 Neuromuscular Nondepolarizing Agents.Nicotinic Antagonists M03AC03 Not Available 11.211 pancuronium 4675 DB01337 Neuromuscular Nondepolarizing Agents.Nicotinic Antagonists M03AC01 ACHA2_HUMAN 11.211 ETV 153941 DB00442 Antiviral Agents J05AF10 Not Available -0.028 mifepristone 4196 DB00834 Abortifacient Agents, Steroidal.Contraceptives, Oral, Synthetic.Contraceptives, Postcoital, Synthetic.Hormone Antagonists.Luteolytic Agents.Menstruation-Inducing Agents G03XB01 PRGR_HUMAN GCR_HUMAN -0.028 iloprost 5311181 DB01088 Antihypertensive Agents B01AC11 PE2R2_HUMAN PI2R_HUMAN TPA_HUMAN PDE4A_HUMAN -0.028 erlotinib 176870 DB00530 Protein Kinase Inhibitors L01XE03 EGFR_HUMAN -0.028 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available -0.028 danazol 2949 DB01406 Estrogen Antagonists G03XA01 ESR1_HUMAN GNRHR_HUMAN GNRR2_HUMAN SHBG_HUMAN CCL2_HUMAN -0.028 Implanon 40976 DB00294 Contraceptive Agents, Female.Contraceptives G03AC08 ESR1_HUMAN PRGR_HUMAN -0.028 levonorgestrel 4542 DB00367 Contraceptive Agents, Female.Contraceptives.Contraceptives, Oral, Synthetic G02BA03.G03AC03 PRGR_HUMAN ESR1_HUMAN -0.028 norethisterone 4536 DB00717 Contraceptives, Oral, Synthetic.Progestins G03AC01 PRGR_HUMAN SHBG_HUMAN -0.028 estrogen 3285 DB00977 Estrogens G03CA01 ESR1_HUMAN PXR_HUMAN -0.028 tazarotene 5381 DB00799 Dermatologic Agents.Keratolytic Agents.Prodrugs.Teratogens D05AX05 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN -0.028 terbinafine 5402 DB00857 Allylamines.Antifungal Agents.Antifungals.Enzyme Inhibitors.Trypanocidal Agents D01AE15.D01BA02 ERG1_HUMAN -0.028 methohexital 9034 DB00474 Anesthetics.Anesthetics, Intravenous.Barbiturates N01AF01.N05CA15 GBRA1_HUMAN -0.028 selegiline 5195 DB01037 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopaminergics.Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD01 AOFB_HUMAN -0.028 oxybutynin 4634 DB01062 Anticholinergic Agents.Antispasmodics.Genitourinary Smooth Muscle Relaxants.Muscarinic Antagonists.Parasympatholytics G04BD04 ACM1_HUMAN ACM2_HUMAN ACM3_HUMAN -0.09 ramipril 5038 DB00178 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA05 ACET_HUMAN ACE_HUMAN -0.09 ICL670 5493381 DB01609 Iron Chelating Agents Not Available Not Available -0.09 simvastatin 54454 DB00641 Anticholesteremic Agents.Antilipemic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA01 IL6_HUMAN ICAM1_HUMAN MMP3_HUMAN IL8_HUMAN BMP2_HUMAN CCL2_HUMAN MMP9_HUMAN VEGFA_HUMAN TNR5_HUMAN MK03_HUMAN HMDH_HUMAN CASP3_HUMAN RHOA_HUMAN RAC1_HUMAN TNFC_HUMAN PPARA_HUMAN CODA1_HUMAN O00157_HUMAN THRB_HUMAN ANGT_HUMAN TNFA_HUMAN IFNG_HUMAN ITB2_HUMAN PAI1_HUMAN CP3A3_HUMAN -0.09 pravastatin 4889 DB00175 Anticholesteremic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA03 MRP2_HUMAN HMDH_HUMAN PGT1_HUMAN ENK13_HUMAN RAC1_HUMAN SO1B1_HUMAN -0.09 lovastatin 3962 DB00227 Anticholesteremic Agents.Antineoplastic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA02 HMDH_HUMAN -0.09 megestrol 19090 DB00351 Antineoplastic Agents, Hormonal.Contraceptives, Oral, Synthetic G03AC05.G03DB02.G03DB04.L02AB01 PRGR_HUMAN ESR1_HUMAN -0.09 cyproterone 3015 DB04839 Androgen Antagonists Not Available ANDR_HUMAN -0.09 ivermectin 6435110 DB00602 Anthelmintics.Antinematodal Agents.Antiprotozoal Agents P02CF01 Not Available # High scoring drugs (side-effects) 30.741 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN 4.77 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 3.941 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN 3.941 ETV 153941 DB00442 Antiviral Agents J05AF10 Not Available 1.393 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN 1.393 tramadol 5523 DB00193 Analgesics.Analgesics, Opioid.Narcotics N02AX02 OPRM_HUMAN SC6A2_HUMAN 5HT2C_HUMAN OPRK_HUMAN SC6A4_HUMAN 1.393 topiramate 5514 DB00273 Anti-Obesity Agents.Anticonvulsants.Neuroprotective Agents N03AX11 GBRA1_HUMAN SCN1A_HUMAN CAH2_HUMAN CAH4_HUMAN GRIK1_HUMAN 1.323 ritonavir 5076 DB00503 Anti-HIV Agents.HIV Protease Inhibitors J05AE03 Not Available 1.323 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN 1.323 fludarabine 3367 DB01073 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BB05 DPOLA_HUMAN RIR1_HUMAN BCL2_HUMAN STAT1_HUMAN ADA_HUMAN 1.323 indinavir 3706 DB00224 Anti-HIV Agents.HIV Protease Inhibitors J05AE02 Not Available 0.756 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN 0.756 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN 0.756 sumatriptan 5358 DB00669 Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC01 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT2B_HUMAN 0.756 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 0.756 eletriptan 77993 DB00216 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC06 5HT1D_HUMAN 5HT7R_HUMAN 5HT1A_HUMAN 5HT1E_HUMAN 5HT2B_HUMAN 5HT1F_HUMAN 5HT1B_HUMAN 0.756 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN 0.756 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 0.756 pergolide 4745 DB01186 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists.Neuroprotective Agents N04BC02 DRD2_HUMAN DRD1_HUMAN 0.756 DR7 148192 DB01072 Anti-HIV Agents.HIV Protease Inhibitors.Protease Inhibitors J05AE08 MDR1_HUMAN 0.756 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN 0.756 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available 0.756 melphalan 4053 DB01042 Antineoplastic Agents, Alkylating.Myeloablative Agonists L01AA03 Not Available 0.756 vecuronium 39765 DB01339 Neuromuscular Nondepolarizing Agents.Nicotinic Antagonists M03AC03 Not Available -0.073 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.073 ramipril 5038 DB00178 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA05 ACET_HUMAN ACE_HUMAN -0.073 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.073 ICL670 5493381 DB01609 Iron Chelating Agents Not Available Not Available -0.073 mifepristone 4196 DB00834 Abortifacient Agents, Steroidal.Contraceptives, Oral, Synthetic.Contraceptives, Postcoital, Synthetic.Hormone Antagonists.Luteolytic Agents.Menstruation-Inducing Agents G03XB01 PRGR_HUMAN GCR_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.09 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.09 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.09 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.09 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.09 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.09 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.09 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.09 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.09 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.09 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.09 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.09 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.09 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.09 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.09 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.09 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.09 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.09 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.09 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.09 lactate 612 DB04398 Not Available Not Available Not Available -0.09 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.09 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.09 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.09 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.09 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.09 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.09 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.09 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.09 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN # Low scoring drugs (side-effects) -0.073 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.073 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.073 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.073 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.073 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.073 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.073 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.073 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.073 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.073 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.073 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.073 lactate 612 DB04398 Not Available Not Available Not Available -0.073 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.073 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.073 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.073 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.073 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.073 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.073 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.073 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.073 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.073 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.073 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.073 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.073 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.073 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.073 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.073 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.073 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN #### Component 41 (Correlation 0.427): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 C-C-C#C (freq: 12) 0.004 C(#C)(-C) (freq: 15) 0.004 C#C (freq: 15) # Non null, positive weight on side effects 0.707 hepatitis.C.antibody.positive (freq: 1) 0.707 pelvic.cellulitis (freq: 1) 0.019 benign.meningioma (freq: 1) 0.019 IUD.complication (freq: 1) 0.019 hyperlipoproteinemia (freq: 1) 0.019 Corpus.luteum.cyst (freq: 1) # High scoring drugs (substructures) 8.6 iloprost 5311181 DB01088 Antihypertensive Agents B01AC11 PE2R2_HUMAN PI2R_HUMAN TPA_HUMAN PDE4A_HUMAN 8.6 erlotinib 176870 DB00530 Protein Kinase Inhibitors L01XE03 EGFR_HUMAN 8.6 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available 8.6 danazol 2949 DB01406 Estrogen Antagonists G03XA01 ESR1_HUMAN GNRHR_HUMAN GNRR2_HUMAN SHBG_HUMAN CCL2_HUMAN 8.6 Implanon 40976 DB00294 Contraceptive Agents, Female.Contraceptives G03AC08 ESR1_HUMAN PRGR_HUMAN 8.6 levonorgestrel 4542 DB00367 Contraceptive Agents, Female.Contraceptives.Contraceptives, Oral, Synthetic G02BA03.G03AC03 PRGR_HUMAN ESR1_HUMAN 8.6 norethisterone 4536 DB00717 Contraceptives, Oral, Synthetic.Progestins G03AC01 PRGR_HUMAN SHBG_HUMAN 8.6 estrogen 3285 DB00977 Estrogens G03CA01 ESR1_HUMAN PXR_HUMAN 8.6 tazarotene 5381 DB00799 Dermatologic Agents.Keratolytic Agents.Prodrugs.Teratogens D05AX05 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN 8.6 mifepristone 4196 DB00834 Abortifacient Agents, Steroidal.Contraceptives, Oral, Synthetic.Contraceptives, Postcoital, Synthetic.Hormone Antagonists.Luteolytic Agents.Menstruation-Inducing Agents G03XB01 PRGR_HUMAN GCR_HUMAN 8.6 terbinafine 5402 DB00857 Allylamines.Antifungal Agents.Antifungals.Enzyme Inhibitors.Trypanocidal Agents D01AE15.D01BA02 ERG1_HUMAN 8.6 methohexital 9034 DB00474 Anesthetics.Anesthetics, Intravenous.Barbiturates N01AF01.N05CA15 GBRA1_HUMAN -0.056 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN -0.056 selegiline 5195 DB01037 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopaminergics.Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD01 AOFB_HUMAN -0.056 oxybutynin 4634 DB01062 Anticholinergic Agents.Antispasmodics.Genitourinary Smooth Muscle Relaxants.Muscarinic Antagonists.Parasympatholytics G04BD04 ACM1_HUMAN ACM2_HUMAN ACM3_HUMAN -0.118 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN -0.118 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN -0.118 granisetron 3510 DB00889 Antiemetics.Serotonin Antagonists A04AA02 5HT3R_HUMAN 5HT6R_HUMAN -0.118 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.118 thiotepa 5453 DB04572 Not Available Not Available Not Available -0.118 ifosfamide 3690 DB01181 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Immunosuppressive Agents L01AA06 DNMT1_HUMAN -0.118 cyclophosphamide 2907 DB00531 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Antirheumatic Agents.Immunosuppressive Agents.Mutagens.Myeloablative Agonists L01AA01.L01DB07 Not Available -0.118 Bax 216239 DB00398 Anticancer Agents.Antineoplastic Agents.Protein Kinase Inhibitors L01XE05 BRAF1_HUMAN FLT3_HUMAN RAF1_HUMAN VGFR3_HUMAN PGFRB_HUMAN KIT_HUMAN VGFR2_HUMAN -0.118 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.118 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available -0.118 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN -0.118 ads 5462337 DB01250 Anti-Inflammatory Agents, Non-Steroidal.Gastrointestinal Agents A07EC03 Not Available -0.118 topotecan 5515 DB01030 Antineoplastic Agents.Enzyme Inhibitors L01XX17 TOP1M_HUMAN TOP1_HUMAN ABCG2_HUMAN -0.118 acebutolol 1978 DB01193 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents C07AB04 ADRB1_HUMAN # High scoring drugs (side-effects) 21.006 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available 21.006 mifepristone 4196 DB00834 Abortifacient Agents, Steroidal.Contraceptives, Oral, Synthetic.Contraceptives, Postcoital, Synthetic.Hormone Antagonists.Luteolytic Agents.Menstruation-Inducing Agents G03XB01 PRGR_HUMAN GCR_HUMAN 1.075 estrogen 3285 DB00977 Estrogens G03CA01 ESR1_HUMAN PXR_HUMAN 1.075 levonorgestrel 4542 DB00367 Contraceptive Agents, Female.Contraceptives.Contraceptives, Oral, Synthetic G02BA03.G03AC03 PRGR_HUMAN ESR1_HUMAN -0.05 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN -0.05 TMC114 213039 DB01264 Antiviral Agents.HIV Protease Inhibitors J05AE10 Not Available -0.05 nelarabine 96312 DB01280 Antineoplastic Agents L01BB07 Not Available -0.05 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN -0.05 clomiphene citrate 2800 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.05 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.05 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.05 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN -0.05 tramadol 5523 DB00193 Analgesics.Analgesics, Opioid.Narcotics N02AX02 OPRM_HUMAN SC6A2_HUMAN 5HT2C_HUMAN OPRK_HUMAN SC6A4_HUMAN -0.05 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.05 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN -0.05 duloxetine 60835 DB00476 Adrenergic Uptake Inhibitors.Antidepressive Agents.Dopamine Uptake Inhibitors.Serotonin Uptake Inhibitors N06AX21 SC6A4_HUMAN SC6A3_HUMAN SC6A2_HUMAN -0.05 aripiprazole 60795 DB01238 Antipsychotic Agents.Antipsychotics N05AX12 DRD2_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN -0.05 N-0437 57537 Not Available Not Available Not Available Not Available -0.05 dexmedetomidine 60612 DB00633 Adrenergic alpha-Agonists.Analgesics.Analgesics, Non-Narcotic.Hypnotics and Sedatives N05CM18 ADA2A_HUMAN -0.05 entacapone 4659568 DB00494 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX02 COMT_HUMAN -0.05 fluocinolone acetonide 3381 DB00591 Anti-inflammatory Agents.Antipruritics.Glucocorticoids C05AA10.D07AC04.S01BA15 CBG_HUMAN PA24A_HUMAN -0.05 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN -0.05 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG -0.05 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.05 cisplatin 5311048 DB00515 Antineoplastic Agents.Cross-Linking Reagents.Radiation-Sensitizing Agents L01XA01 Not Available -0.05 nebivolol 71301 DB04861 Adrenergic beta-Antagonists.Antihypertensive Agents.Vasodilator Agents Not Available ADRB1_HUMAN -0.05 cyclophosphamide 2907 DB00531 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Antirheumatic Agents.Immunosuppressive Agents.Mutagens.Myeloablative Agonists L01AA01.L01DB07 Not Available -0.05 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN -0.05 thiotepa 5453 DB04572 Not Available Not Available Not Available # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.118 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.118 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.118 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.118 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.118 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.118 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.118 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.118 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.118 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.118 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.118 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.118 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.118 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.118 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.118 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.118 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.118 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.118 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.118 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.118 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.118 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.118 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.118 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.118 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.118 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN -0.118 oxcarbazepine 34312 DB00776 Anticonvulsants N03AF02 SCN5A_HUMAN -0.118 olopatadine 60865 DB00768 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Antihistamines.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating R01AC08.S01GX09 HRH1_HUMAN S10A1_HUMAN -0.118 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.118 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE # Low scoring drugs (side-effects) -0.05 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.05 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.05 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.05 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.05 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.05 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.05 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.05 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.05 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.05 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.05 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN -0.05 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN -0.05 alpha-methyl-p-tyrosine 3125 DB00765 Enzyme Inhibitors Not Available TY3H_HUMAN -0.05 galactose 206 DB03989 Not Available Not Available Not Available -0.05 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.05 zanamivir 5721 DB00558 Antiviral Agents.Enzyme Inhibitors.Neuraminidase Inhibitors J05AH01 Not Available -0.05 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.05 nalbuphine 4419 DB00844 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AF02 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.05 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.05 apomorphine 2215 DB00714 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists G04BE07.N04BC07 DRD2_HUMAN DRD1_HUMAN DRD4_HUMAN DRD3_HUMAN DRD5_HUMAN D1IP_HUMAN -0.05 trihexyphenidyl 5572 DB00376 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists N04AA01 ACM1_HUMAN -0.05 propoxyphene 10100 DB00647 Analgesics.Analgesics, Opioid.Antitussives.Narcotics N02AC04.N02AC54.N02AC74 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.05 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN -0.05 digoxin 3062 DB00390 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Cardiotonic Agents.Enzyme Inhibitors C01AA02.C01AA05.C01AA08.V03AB24 AT1A1_HUMAN SO1B1_HUMAN -0.05 methylergometrine 4140 DB00353 Oxytocics Not Available DRD1_HUMAN -0.05 meperidine 4058 DB00454 Adjuvants.Adjuvants, Anesthesia.Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists N02AB02 OPRK_HUMAN NMD3A_HUMAN -0.05 cabergoline 2512 DB00248 Antineoplastic Agents.Antiparkinson Agents.Dopamine Agonists G02CB03.N04BC06 DRD2_HUMAN -0.05 clonidine 2803 DB00575 Adrenergic alpha-Agonists.Analgesics.Antihypertensive Agents.Central Alpha-Agonists.Sympatholytics C02AC01.N02CX02.S01EA03.S01EA04 ADA2A_HUMAN NK2R_HUMAN -0.05 amphetamine 3007 DB00182 Adrenergic Agents.Adrenergic Uptake Inhibitors.Amphetamines.Central Nervous System Stimulants.Dopamine Agents.Dopamine Uptake Inhibitors.Sympathomimetics N06BA01.N06BA02 ADA1A_HUMAN ADA2A_HUMAN SC6A3_HUMAN CART_HUMAN TAAR1_HUMAN #### Component 49 (Correlation 0.426): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 1 saturated or aromatic nitrogen-containing ring size 7 (freq: 27) 0.008 >= 1 saturated or aromatic heteroatom-containing ring size 7 (freq: 30) # Non null, positive weight on side effects 0.983 hairy.tongue (freq: 6) 0.07 chronic.urinary.tract.infections (freq: 1) 0.07 gastric.dilatation (freq: 1) 0.07 rheumatic.fever (freq: 1) 0.07 periostitis (freq: 1) 0.07 Lyme.Disease (freq: 1) 0.07 lower.GI.bleeding (freq: 1) 0.07 distended.bladder (freq: 1) 0.018 adenitis (freq: 9) # High scoring drugs (substructures) 5.686 varenicline 170361 DB01273 Nicotinic Agonists N07BA03 ACHA4_HUMAN ACHA7_HUMAN 5.686 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available 5.686 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available 5.686 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN 5.686 carbenicillin indanyl sodium 2575 DB00415 Anti-Bacterial Agents.Penicillins J01CA01.J01CA02.J01CA06.J01CA14.J01CA15.S01AA19 Not Available 5.686 piperacillin 4834 DB00319 Anti-Bacterial Agents.Penicillins J01CA12 Not Available 5.686 penicillin V 4730 DB00417 Anti-Bacterial Agents.Penicillins J01CE02.J01CE10 Not Available 5.686 carbenicillin 2559 DB00578 Anti-Bacterial Agents J01CA03 Not Available 5.686 penicillin G 2349 DB01053 Anti-Bacterial Agents.Penicillins J01CE01.J01CE02.J01CE10.S01AA14 Not Available 5.686 ampicillin 2173 DB00415 Anti-Bacterial Agents.Penicillins J01CA01.J01CA02.J01CA06.J01CA14.J01CA15.S01AA19 Not Available 5.686 amoxicillin 2171 DB01060 Anti-Bacterial Agents.Penicillins J01CA04 Not Available 5.686 diltiazem 3075 DB00343 Antihypertensive Agents.Calcium Channel Blockers.Calcium-channel blocking agents.Cardiovascular Agents.Vasodilator Agents C08DB01 CCG1_HUMAN 5.686 tolazamide 5503 DB00839 Hypoglycemic Agents A10BB05 IRK1_HUMAN 5.686 cilazapril 2751 DB01340 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA08 ANGT_HUMAN 5.686 benazepril 2311 DB00542 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA07 ACET_HUMAN ACE_HUMAN 5.686 oxcarbazepine 34312 DB00776 Anticonvulsants N03AF02 SCN5A_HUMAN 5.686 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN 5.686 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available 5.686 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN 5.686 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN 5.686 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN 5.686 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN 5.686 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN 5.686 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN 5.686 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN 5.686 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN 5.686 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.134 eplerenone 150310 DB00700 Aldosterone Antagonists.Antihypertensive Agents C03DA04 MCR_HUMAN -0.134 olopatadine 60865 DB00768 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Antihistamines.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating R01AC08.S01GX09 HRH1_HUMAN S10A1_HUMAN # High scoring drugs (side-effects) 16.044 penicillin G 2349 DB01053 Anti-Bacterial Agents.Penicillins J01CE01.J01CE02.J01CE10.S01AA14 Not Available 16.044 amoxicillin 2171 DB01060 Anti-Bacterial Agents.Penicillins J01CA04 Not Available 11.89 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available 11.89 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available 11.89 penicillin V 4730 DB00417 Anti-Bacterial Agents.Penicillins J01CE02.J01CE10 Not Available 11.89 tetracycline 5412 DB00759 Anti-Bacterial Agents.Antiprotozoals.Protein Synthesis Inhibitors.Tetracyclines A01AB13.A01AB21.D06AA02.D06AA03.D06AA04.G01AA07.J01AA03.J01AA06.J01AA07.J01AA09.S01AA02.S01AA04.S01AA09.S02AA08.S03AA02 PRIO_HUMAN 2.158 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN 1.978 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN 1.978 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN 0.081 sulindac 5352 DB00605 Anti-Inflammatory Agents, Non-Steroidal.Antineoplastic Agents.Cyclooxygenase Inhibitors M01AB02 PDE2A_HUMAN PGH2_HUMAN RASH_HUMAN EGF_HUMAN ALBU_HUMAN MMP2_HUMAN ALDR_HUMAN PGH1_HUMAN MK03_HUMAN PPARD_HUMAN 0.081 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN 0.081 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN 0.081 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN 0.081 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN 0.081 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN 0.081 maprotiline 4011 DB00934 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Second-Generation N06AA21 HRH1_HUMAN SC6A2_HUMAN ADA1A_HUMAN AOFB_HUMAN 0.081 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.099 dasatinib 3062316 DB01254 Protein Kinase Inhibitors L01XE06 STA5B_HUMAN ABL1_HUMAN ABL2_HUMAN SRC_HUMAN FYN_HUMAN LCK_HUMAN YES_HUMAN KIT_HUMAN PGFRB_HUMAN EPHA2_HUMAN -0.099 metoclopramide 4168 DB01233 Antiemetics.Dopamine Antagonists.Prokinetic Agents A03FA01 ACM1_HUMAN DRD2_HUMAN -0.099 clonidine 2803 DB00575 Adrenergic alpha-Agonists.Analgesics.Antihypertensive Agents.Central Alpha-Agonists.Sympatholytics C02AC01.N02CX02.S01EA03.S01EA04 ADA2A_HUMAN NK2R_HUMAN -0.099 lanreotide 365716 Not Available Not Available Not Available Not Available -0.099 celecoxib 2662 DB00482 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors L01XX33.M01AH01 PGH2_HUMAN PDPK1_HUMAN -0.099 naproxen 1302 DB00788 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Gout Suppressants G02CC02.M01AE02.M02AA12 PGH1_HUMAN PGH2_HUMAN -0.099 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN -0.099 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN -0.099 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN -0.099 argatroban 2232 DB00278 Anticoagulants.Platelet Aggregation Inhibitors B01AE03 THRB_HUMAN -0.099 candesartan 2541 DB00796 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA06 AGTR1_HUMAN -0.099 progesterone 4920 DB00396 Contraceptives.Progestins G03AC06.G03DA02.G03DA03.G03DA04.L02AB02 PRGR_HUMAN ESR1_HUMAN CP17A_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.178 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.178 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.178 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.178 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.178 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.178 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.178 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.178 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.178 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.178 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.178 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.178 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.178 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.178 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.178 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.178 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.178 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.178 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.178 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.178 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.178 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.178 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.178 lactate 612 DB04398 Not Available Not Available Not Available -0.178 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.178 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.178 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.178 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.178 abacavir 1971 DB01048 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF06 Not Available -0.178 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN # Low scoring drugs (side-effects) -0.099 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.099 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.099 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.099 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.099 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.099 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.099 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.099 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.099 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN -0.099 alpha-methyl-p-tyrosine 3125 DB00765 Enzyme Inhibitors Not Available TY3H_HUMAN -0.099 galactose 206 DB03989 Not Available Not Available Not Available -0.099 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.099 zanamivir 5721 DB00558 Antiviral Agents.Enzyme Inhibitors.Neuraminidase Inhibitors J05AH01 Not Available -0.099 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.099 nalbuphine 4419 DB00844 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AF02 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.099 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.099 apomorphine 2215 DB00714 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists G04BE07.N04BC07 DRD2_HUMAN DRD1_HUMAN DRD4_HUMAN DRD3_HUMAN DRD5_HUMAN D1IP_HUMAN -0.099 trihexyphenidyl 5572 DB00376 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists N04AA01 ACM1_HUMAN -0.099 propoxyphene 10100 DB00647 Analgesics.Analgesics, Opioid.Antitussives.Narcotics N02AC04.N02AC54.N02AC74 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.099 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN -0.099 digoxin 3062 DB00390 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Cardiotonic Agents.Enzyme Inhibitors C01AA02.C01AA05.C01AA08.V03AB24 AT1A1_HUMAN SO1B1_HUMAN -0.099 methylergometrine 4140 DB00353 Oxytocics Not Available DRD1_HUMAN -0.099 meperidine 4058 DB00454 Adjuvants.Adjuvants, Anesthesia.Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists N02AB02 OPRK_HUMAN NMD3A_HUMAN -0.099 cabergoline 2512 DB00248 Antineoplastic Agents.Antiparkinson Agents.Dopamine Agonists G02CB03.N04BC06 DRD2_HUMAN -0.099 amphetamine 3007 DB00182 Adrenergic Agents.Adrenergic Uptake Inhibitors.Amphetamines.Central Nervous System Stimulants.Dopamine Agents.Dopamine Uptake Inhibitors.Sympathomimetics N06BA01.N06BA02 ADA1A_HUMAN ADA2A_HUMAN SC6A3_HUMAN CART_HUMAN TAAR1_HUMAN -0.099 tolterodine 5512 DB01036 Anti-Incontinence Agents.Antispasmodics.Genitourinary Smooth Muscle Relaxants.Muscarinic Antagonists G04BD07 ACM1_HUMAN ACM2_HUMAN ACM3_HUMAN -0.099 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.099 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.099 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN #### Component 93 (Correlation 0.424): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 N(:C)(:C)(:C) (freq: 2) 0.008 OC1CC(O)CC1 (freq: 6) # Non null, positive weight on side effects 0.904 asthenopia (freq: 5) 0.368 esophageal.spasm (freq: 7) 0.217 inguinal.hernia (freq: 5) # High scoring drugs (substructures) 21.034 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available 21.034 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN 0.049 prostacyclin 159 DB01240 Antihypertensive Agents.Platelet Aggregation Inhibitors B01AC09 P2Y12_HUMAN PGH2_HUMAN PI2R_HUMAN 0.049 unoprostone 5636 Not Available Not Available Not Available Not Available 0.049 bimatoprost 5311027 DB00905 Antiglaucomic Agents.Antihypertensive Agents S01EE03 PF2R_HUMAN PE2R1_HUMAN PE2R3_HUMAN 0.049 travoprost 5282226 DB00287 Antiglaucoma preparations and miotics.Antihypertensive Agents.Ophthalmologicals.Prostaglandin analogues S01EE04 PF2R_HUMAN 0.049 latanoprost 3890 DB00654 Antihypertensive Agents.Neuroprotective Agents S01EE01 PF2R_HUMAN 0.049 15-methyl-PGF2alpha 5229711 DB00429 Abortifacient Agents, Nonsteroidal.Oxytocics G02AD04 PE2R1_HUMAN -0.048 N-trifluoroacetyladriamycin-14-valerate 41744 DB00385 Antineoplastic Agents L01DB09 TOP2A_HUMAN -0.048 idarubicin 3685 DB01177 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB06 TOP2A_HUMAN -0.048 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.048 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN -0.048 metipranolol 31477 DB01214 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents.Sympatholytics S01ED04 ADRB1_HUMAN ADRB2_HUMAN -0.048 troglitazone 5591 DB00197 Antineoplastic Agents.Fibrinolytic Agents.Hypoglycemic Agents.Platelet Aggregation Inhibitors.Vasodilator Agents A10BG01 PPARG_HUMAN ACSL4_HUMAN PAI1_HUMAN S29A1_HUMAN -0.048 mitoxantrone 4212 DB01204 Analgesics.Antineoplastic Agents L01DB07 TOP2A_HUMAN ABCG2_HUMAN -0.048 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.048 thyroxine 853 DB00509 Antihyperlipidemics C10AX01.H03AA01 Not Available -0.048 cromolyn 27686 DB01003 Anti-Asthmatic Agents A07EB01.R01AC01.R03BC01.S01GX01 KCMA1_HUMAN S100P_HUMAN -0.048 midodrine 4195 DB00211 Adrenergic alpha-Agonists.Sympathomimetics.Vasoconstrictor Agents C01CA17 ADA1A_HUMAN ADA1B_HUMAN -0.048 Alba 7638 DB00600 Dermatologicals D11AX13 Not Available -0.048 paroxetine 4691 DB00715 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB05 SC6A4_HUMAN SC6A2_HUMAN 5HT2A_HUMAN -0.048 flecainide 3355 DB01195 Anti-Arrhythmia Agents.Antiarrhythmic Agents C01BC04 SCN5A_HUMAN -0.048 streptomycin 5297 DB01082 Aminoglycosides.Anti-Bacterial Agents.Protein Synthesis Inhibitors A07AA04.J01GA01.S01AA15 Not Available -0.048 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN -0.048 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN -0.048 nalbuphine 4419 DB00844 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AF02 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.048 neomycin 504578 DB00994 Anti-Bacterial Agents.Antibiotics A01AB08.A07AA01.B05CA09.D06AX04.D09AA01.J01GB05.R02AB01.S01AA03.S01AA07.S02AA07.S03AA01 Not Available -0.048 spectinomycin 2021 DB00919 Anti-Bacterial Agents J01XX04 Not Available -0.048 bleomycin 72467 DB00290 Antibiotics, Antineoplastic.Antimetabolites L01DC01 DNL3_HUMAN DNL1_HUMAN # High scoring drugs (side-effects) 16.117 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN 11.963 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available 11.963 travoprost 5282226 DB00287 Antiglaucoma preparations and miotics.Antihypertensive Agents.Ophthalmologicals.Prostaglandin analogues S01EE04 PF2R_HUMAN 11.963 bimatoprost 5311027 DB00905 Antiglaucomic Agents.Antihypertensive Agents S01EE03 PF2R_HUMAN PE2R1_HUMAN PE2R3_HUMAN 11.963 brinzolamide 68844 DB01194 Antiglaucomic Agents.Carbonic Anhydrase Inhibitors.Ophthalmics S01EC04 CAH1_HUMAN CAH2_HUMAN 6.931 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN 4.037 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN 4.037 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 4.037 dihydroergotamine 3066 DB00320 Analgesics.Analgesics, Non-Narcotic.Anti-migraine Agents.Dopamine Agonists.Sympatholytics.Vasoconstrictor Agents N02CA01 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 4.037 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN 4.037 cromolyn 27686 DB01003 Anti-Asthmatic Agents A07EB01.R01AC01.R03BC01.S01GX01 KCMA1_HUMAN S100P_HUMAN 2.776 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN 2.776 bupropion 444 DB01156 Antidepressive Agents.Antidepressive Agents, Second-Generation.Dopamine Uptake Inhibitors N07BA02 SC6A3_HUMAN SC6A2_HUMAN 2.776 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available 2.776 ibuprofen 3672 DB01050 Analgesics.Analgesics, Non-Narcotic.Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) C01EB16.G02CC01.M01AE01.M01AE14.M02AA13 PGH1_HUMAN PGH2_HUMAN ALBU_HUMAN -0.117 paroxetine 4691 DB00715 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB05 SC6A4_HUMAN SC6A2_HUMAN 5HT2A_HUMAN -0.117 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN -0.117 imiquimod 57469 DB00724 Adjuvants, Immunologic.Antineoplastic Agents.Antiviral Agents.Interferon Inducers D06BB10 TLR7_HUMAN -0.117 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.117 nitric oxide 145068 DB00435 Bronchodilator Agents.Endothelium-Dependent Relaxing Factors.Free Radical Scavengers R07AX01 ANPRA_HUMAN -0.117 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available -0.117 dasatinib 3062316 DB01254 Protein Kinase Inhibitors L01XE06 STA5B_HUMAN ABL1_HUMAN ABL2_HUMAN SRC_HUMAN FYN_HUMAN LCK_HUMAN YES_HUMAN KIT_HUMAN PGFRB_HUMAN EPHA2_HUMAN -0.117 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN -0.117 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.117 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN -0.117 retinoic acid 5538 DB00755 Antineoplastic Agents.Cell Stimulants and Proliferants.Keratolytic Agents D10AD01.D10AD04.D10AD51.D10BA01.L01XX14.L01XX22 RARG1_HUMAN RXRB_HUMAN AL1A1_HUMAN RARG2_HUMAN RAI3_HUMAN RXRG_HUMAN DAX1_HUMAN AL1A2_HUMAN TIG1_HUMAN -0.117 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN -0.117 capecitabine 60953 DB01101 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Prodrugs L01BC06 TYSY_HUMAN DPYD_HUMAN -0.117 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.048 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.048 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.048 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.048 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.048 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.048 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.048 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.048 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available -0.048 minoxidil 4201 DB00350 Antihypertensive Agents.Vasodilator Agents C02DC01.D11AX01 IRK1_HUMAN PGH1_HUMAN PLOD1_HUMAN -0.048 penciclovir 4725 DB00299 Antiviral Agents D06BB06.J05AB13 Not Available -0.048 pentoxifylline 4740 DB00806 Free Radical Scavengers.Hematologic Agents.Hemorrheologic Agents.Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Radiation-Protective Agents.Vasodilator Agents C04AD03 PDE4B_HUMAN PDE4A_HUMAN 5NTD_HUMAN PDE5A_HUMAN -0.048 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.048 Tadenan 12620 DB00632 Antiviral Agents.Dermatologicals D06BB11 Not Available -0.048 choline theophyllinate 20585 DB01303 Bronchodilator Agents R03DA02 Not Available -0.048 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -0.048 FTC 60877 DB00879 Anti-HIV Agents.Antiviral Agents J05AF09 Not Available -0.048 betahistine 2366 Not Available Not Available Not Available Not Available -0.048 amrinone 3698 DB01427 Calcium Channel Blockers.Cardiotonic Agents.Phosphodiesterase Inhibitors.Vasodilator Agents C01CE01 PDE4B_HUMAN TNFA_HUMAN PDE3A_HUMAN -0.048 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.048 thymidine 1134 DB01265 Antiviral Agents.Reverse Transcriptase Inhibitors J05AF11 Not Available -0.048 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.048 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.048 gemcitabine 3461 DB00441 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents.Radiation-Sensitizing Agents L01BC05 RIR1_HUMAN KCY_HUMAN TYSY_HUMAN -0.048 oseltamivir 4603 DB00198 Antiviral Agents.Enzyme Inhibitors J05AH02 NEUR1_HUMAN -0.048 stavudine 5155 DB00649 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF04 Not Available -0.048 valacyclovir 5647 DB00577 Antiviral Agents.Prodrugs J05AB11 Not Available -0.048 ethylenediaminetetraacetic acid 6049 DB00974 Anticoagulants.Chelating Agents.Food Additives V03AB03 Not Available -0.048 trifluorothymidine 6256 DB00432 Antimetabolites.Antiviral Agents S01AD02 TYSY_HUMAN -0.048 dexrazoxane 30623 DB00380 Antineoplastic Agents.Cardiovascular Agents.Chelating Agents.Immunosuppressive Agents V03AF02 TOP2A_HUMAN # Low scoring drugs (side-effects) -0.117 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.117 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.117 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.117 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.117 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.117 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.117 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.117 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.117 lactate 612 DB04398 Not Available Not Available Not Available -0.117 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.117 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.117 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.117 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.117 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.117 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.117 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.117 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.117 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.117 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.117 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.117 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.117 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.117 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.117 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.117 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.117 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.117 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available -0.117 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.117 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN #### Component 17 (Correlation 0.42): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 N(-C)(=O) (freq: 30) 0.008 O-N-C-C (freq: 31) # Non null, positive weight on side effects 0.337 encopresis (freq: 1) 0.335 juvenile.rheumatoid.arthritis (freq: 1) 0.335 bradyarrhythmias (freq: 1) 0.335 vitamin.B.deficiency (freq: 1) 0.334 chronic.schizophrenic (freq: 1) 0.331 diverticulosis (freq: 1) 0.331 Gastrointestinal.Obstruction (freq: 1) 0.331 Hypertensive.encephalopathy (freq: 1) 0.331 carotid.stenosis (freq: 1) # High scoring drugs (substructures) 5.387 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available 5.387 nimodipine 4497 DB00393 Antihypertensive Agents.Calcium Channel Blockers.Vasodilator Agents C08CA06 CCG1_HUMAN 5.387 nifedipine 4485 DB01115 Calcium Channel Blockers.Dihydropyridines.Tocolytic Agents.Vasodilator Agents C08CA05 CAC2D_HUMAN 5.387 nicardipine 4473 DB00622 Antiarrhythmic Agents.Antihypertensive Agents.Calcium Channel Blockers.Dihydropyridines.Vasodilator Agents C08CA04 CAC1C_HUMAN MDR1_HUMAN ABCG2_HUMAN 5.387 isradipine 3784 DB00270 Antihypertensive Agents.Calcium Channel Blockers.Vasodilator Agents C08CA03 CAC2D_HUMAN CAC1C_HUMAN 5.387 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN 5.387 sulfisoxazole 5344 DB00263 Anti-Infective Agents.Anti-Infectives.Sulfonamides J01EB05 Not Available 5.387 azathioprine 2265 DB00993 Antimetabolites.Antimetabolites, Antineoplastic.Antirheumatic Agents.Immunosuppressive Agents L04AX01 AMPD3_HUMAN HPRT_HUMAN PUR1_HUMAN IMDH1_HUMAN IMDH2_HUMAN GUAA_HUMAN GMPR1_HUMAN GMPR2_HUMAN PUR8_HUMAN B1AQM5_HUMAN AMPD1_HUMAN AMPD2_HUMAN 5.387 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available 5.387 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available 5.387 danazol 2949 DB01406 Estrogen Antagonists G03XA01 ESR1_HUMAN GNRHR_HUMAN GNRR2_HUMAN SHBG_HUMAN CCL2_HUMAN 5.387 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN 5.387 entacapone 4659568 DB00494 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX02 COMT_HUMAN 5.387 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available 5.387 nilutamide 4493 DB00665 Androgen Antagonists.Antineoplastic Agents L02BB02 ADA1A_HUMAN ANDR_HUMAN 5.387 dantrolene 2951 DB01219 Muscle Relaxants, Central M03CA01 RYR1_HUMAN ALBU_HUMAN 5.387 chloramphenicol 298 DB00446 Anti-Bacterial Agents.Protein Synthesis Inhibitors D06AX02.D10AF03.G01AA05.J01BA01.S01AA01.S02AA01.S03AA08 DAF_HUMAN 5.387 tinidazole 5479 DB00911 Alkylating Agents.Anti-Infectives.Antiprotozoals.Antitrichomonal Agents J01XD02.P01AB02 Not Available 5.387 9-hydroxyrisperidone 115237 DB01267 Antipsychotic Agents N05AX13 DRD2_HUMAN 5HT2A_HUMAN 5.387 zonisamide 5734 DB00909 Anticonvulsants.Antioxidants N03AX15 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN 5.387 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN 5.387 leflunomide 3899 DB01097 Adjuvants.Anti-inflammatory Agents.Antineoplastic Agents.Antiparasitic Agents.Antirheumatic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents L04AA13 PYRD_HUMAN LOX5_HUMAN 5.387 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN 5.387 flutamide 3397 DB00499 Androgen Antagonists.Antineoplastic Agents, Hormonal L02BB01 ANDR_HUMAN 5.387 metronidazole 4173 DB00916 Anti-Infective Agents.Anti-Infectives.Antiprotozoal Agents.Antiprotozoals.Radiation-Sensitizing Agents A01AB17.D06BX01.G01AF01.J01XD01.P01AB01 Not Available 5.387 nitrazepam 4506 DB01595 Anti-anxiety Agents.Anticonvulsants.GABA Modulators.Hypnotics and Sedatives N05CD02.N05CD03 GBRA1_HUMAN 5.387 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN 5.343 nizatidine 4513 DB00585 Anti-Ulcer Agents.Histamine H2 Antagonists A02BA04 HRH2_HUMAN 5.343 ranitidine 5039 DB00863 Anti-Ulcer Agents.Histamine H2 Antagonists A02BA02.A02BA07 HRH2_HUMAN # High scoring drugs (side-effects) 29.495 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN 9.951 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN 9.896 leflunomide 3899 DB01097 Adjuvants.Anti-inflammatory Agents.Antineoplastic Agents.Antiparasitic Agents.Antirheumatic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents L04AA13 PYRD_HUMAN LOX5_HUMAN 9.87 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available 9.87 nifedipine 4485 DB01115 Calcium Channel Blockers.Dihydropyridines.Tocolytic Agents.Vasodilator Agents C08CA05 CAC2D_HUMAN 9.845 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN 9.765 9-hydroxyrisperidone 115237 DB01267 Antipsychotic Agents N05AX13 DRD2_HUMAN 5HT2A_HUMAN -0.101 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN -0.101 demeclocycline 2983 DB00618 Anti-Bacterial Agents.Tetracyclines D06AA01.J01AA01 Not Available -0.101 oxytetracycline 4645 DB00595 Anti-Bacterial Agents.Tetracyclines D06AA03.G01AA07.J01AA06.S01AA04 Not Available -0.101 diclofenac 3032 DB00586 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) D11AX18.M01AB05.M02AA15.S01BC03 PGH1_HUMAN PGH2_HUMAN TTHY_HUMAN -0.101 clopidogrel 2806 DB00758 Antiplatelet Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors B01AC04 P2Y12_HUMAN CP3A3_HUMAN LYAM3_HUMAN -0.101 tetracycline 5412 DB00759 Anti-Bacterial Agents.Antiprotozoals.Protein Synthesis Inhibitors.Tetracyclines A01AB13.A01AB21.D06AA02.D06AA03.D06AA04.G01AA07.J01AA03.J01AA06.J01AA07.J01AA09.S01AA02.S01AA04.S01AA09.S02AA08.S03AA02 PRIO_HUMAN -0.101 buspirone 2477 DB00490 Anti-anxiety Agents.Anxiolytics sedatives and hypnotics.Serotonin Agonists N05BE01 5HT1A_HUMAN DRD2_HUMAN -0.101 warfarin 6691 DB00682 Anticoagulants.Coumarin and Indandione Derivatives.Rodenticides B01AA03 VKOR1_HUMAN THRB_HUMAN VKORL_HUMAN -0.101 doxycycline 3161 DB00254 Anti-Bacterial Agents.Antimalarials.Tetracyclines A01AB22.J01AA02 Not Available -0.101 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.101 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN -0.101 dexamethasone 3003 DB01234 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Antineoplastic Agents, Hormonal.Glucocorticoids A01AC02.C05AA09.D07AB19.D07XB05.D10AA03.H02AB02.R01AD03.S01BA01.S01CB01.S02BA06.S03BA01 GCR_HUMAN ANXA1_HUMAN NOS2A_HUMAN SDF1_HUMAN DAX1_HUMAN NFKB1_HUMAN -0.101 gentamicin 3467 DB00798 Anti-Bacterial Agents.Protein Synthesis Inhibitors D06AX07.J01GB03.S01AA11.S02AA14.S03AA06 LRP2_HUMAN -0.101 lithium 28112 DB01356 Not Available D11AX04.N05AN01 IMPA2_HUMAN IMPA1_HUMAN CTNB1_HUMAN GSK3B_HUMAN INPP_HUMAN -0.101 ibuprofen 3672 DB01050 Analgesics.Analgesics, Non-Narcotic.Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) C01EB16.G02CC01.M01AE01.M01AE14.M02AA13 PGH1_HUMAN PGH2_HUMAN ALBU_HUMAN -0.101 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN -0.101 retinoic acid 5538 DB00755 Antineoplastic Agents.Cell Stimulants and Proliferants.Keratolytic Agents D10AD01.D10AD04.D10AD51.D10BA01.L01XX14.L01XX22 RARG1_HUMAN RXRB_HUMAN AL1A1_HUMAN RARG2_HUMAN RAI3_HUMAN RXRG_HUMAN DAX1_HUMAN AL1A2_HUMAN TIG1_HUMAN -0.101 cyclosporine 2909 DB00091 Antifungal Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Immunomodulatory Agents.Immunosuppressive Agents L04AA01 CAMLG_HUMAN PPIA_HUMAN MDR1_HUMAN CANB2_HUMAN -0.101 cysteamine 6058 DB00847 Nephropathic cystinosis therapy.Radiation-Protective Agents A16AA04 SMS_HUMAN -0.101 danazol 2949 DB01406 Estrogen Antagonists G03XA01 ESR1_HUMAN GNRHR_HUMAN GNRR2_HUMAN SHBG_HUMAN CCL2_HUMAN -0.101 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN -0.101 thyroxine 853 DB00509 Antihyperlipidemics C10AX01.H03AA01 Not Available # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.188 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.188 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.188 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.188 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.188 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.188 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.188 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.188 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.188 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.188 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.188 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.188 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.188 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.188 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.188 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.188 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.188 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.188 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.188 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.188 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.188 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.188 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.188 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.188 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.188 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.188 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.188 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.188 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.188 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN # Low scoring drugs (side-effects) -0.101 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.101 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.101 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.101 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.101 N-0437 57537 Not Available Not Available Not Available Not Available -0.101 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.101 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.101 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.101 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.101 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.101 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.101 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.101 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.101 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.101 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.101 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.101 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.101 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.101 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.101 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.101 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.101 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.101 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.101 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN -0.101 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.101 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.101 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.101 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.101 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN #### Component 86 (Correlation 0.42): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 O=C-N-N (freq: 21) 0.008 N-N-C-N (freq: 39) # Non null, positive weight on side effects 0.378 Pneumocystis.carinii.infection (freq: 1) 0.378 sporotrichosis (freq: 1) 0.378 macroglossia (freq: 1) 0.378 K.deficiency (freq: 1) 0.378 vitamin.B.deficiency (freq: 1) 0.378 small.cell.lung.cancer (freq: 1) 0.378 glioma (freq: 1) # High scoring drugs (substructures) 6.459 BCNU 2578 DB00262 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AD01 GSHR_HUMAN 6.459 temozolomide 5394 DB00853 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AX03 Not Available 6.459 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available 6.459 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available 6.459 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN 6.459 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN 6.459 tolazamide 5503 DB00839 Hypoglycemic Agents A10BB05 IRK1_HUMAN 6.459 gliclazide 3475 DB01120 Hypoglycemic Agents.Sulfonylureas A10BB09 IRK1_HUMAN ABCC8_HUMAN ALBU_HUMAN VEGFA_HUMAN 6.459 aprepitant 151165 DB00673 Antiemetics A04AD12 NK1R_HUMAN 6.459 streptozotocin 5300 DB00428 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01AD04 Not Available 6.459 CCNU 3950 DB01206 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AD02 Not Available 6.459 alfentanil 51263 DB00802 Analgesics.Analgesics, Opioid.Anesthetics.Anesthetics, Intravenous.Narcotics.Opiate Agonists N01AH02 OPRM_HUMAN A1AG1_HUMAN ALBU_HUMAN MDR1_HUMAN CP3A5_HUMAN 6.459 trazodone 5533 DB00656 Anti-anxiety Agents.Antidepressants, Second-Generation.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX05 5HT2A_HUMAN SC6A4_HUMAN SC6A2_HUMAN ADA1A_HUMAN ADA2A_HUMAN HRH1_HUMAN 5HT1A_HUMAN ADA1B_HUMAN 6.459 nefazodone 4449 DB01149 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Agents N06AX06 5HT2A_HUMAN SC6A4_HUMAN SC6A2_HUMAN ADA1A_HUMAN ADA1B_HUMAN 6.42 isoniazid 3767 DB00951 Antitubercular Agents.Fatty Acid Synthesis Inhibitors J04AC01 GABT_HUMAN 6.42 DR7 148192 DB01072 Anti-HIV Agents.HIV Protease Inhibitors.Protease Inhibitors J05AE08 MDR1_HUMAN 6.42 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN 6.42 cilazapril 2751 DB01340 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA08 ANGT_HUMAN 6.42 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN 6.42 indapamide 3702 DB00808 Antihypertensive Agents.Diuretics C03BA11 KCNQ1_HUMAN KCNE1_HUMAN 6.42 sulfinpyrazone 5342 DB01138 Uricosuric Agents M04AB02 MRP1_HUMAN MRP2_HUMAN -0.118 acetazolamide 1986 DB00819 Anticonvulsants.Carbonic Anhydrase Inhibitors.Diuretics S01EC01 CAH1_HUMAN AQP1_HUMAN CAH12_HUMAN CAH2_HUMAN CAH14_MOUSE -0.118 letrozole 3902 DB01006 Antineoplastic Agents.Aromatase Inhibitors L02BG04 ESR1_HUMAN ERBB2_HUMAN CP19A_HUMAN -0.118 olmesartan medoxomil 130881 DB00275 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA08 AGTR1_HUMAN -0.118 irbesartan 3749 DB01029 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA04 AGTR1_HUMAN ANGT_HUMAN JUN_HUMAN -0.118 candesartan 2541 DB00796 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA06 AGTR1_HUMAN -0.118 losartan 3961 DB00678 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Anti-Arrhythmia Agents.Antiarrhythmic Agents.Antihypertensive Agents C09CA01 AGTR1_HUMAN -0.118 valsartan 5650 DB00177 Angiotensin II Receptor Antagonists.Antihypertensive Agents C09CA03 AGTR1_HUMAN -0.118 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN # High scoring drugs (side-effects) 33.7 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN 11.174 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available 11.174 temozolomide 5394 DB00853 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AX03 Not Available 11.174 aprepitant 151165 DB00673 Antiemetics A04AD12 NK1R_HUMAN 11.174 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available -0.089 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available -0.089 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN -0.089 travoprost 5282226 DB00287 Antiglaucoma preparations and miotics.Antihypertensive Agents.Ophthalmologicals.Prostaglandin analogues S01EE04 PF2R_HUMAN -0.089 bimatoprost 5311027 DB00905 Antiglaucomic Agents.Antihypertensive Agents S01EE03 PF2R_HUMAN PE2R1_HUMAN PE2R3_HUMAN -0.089 brinzolamide 68844 DB01194 Antiglaucomic Agents.Carbonic Anhydrase Inhibitors.Ophthalmics S01EC04 CAH1_HUMAN CAH2_HUMAN -0.089 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN -0.089 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN -0.089 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.089 donepezil 3152 DB00843 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA02 ACES_HUMAN 5HT2A_HUMAN -0.089 bupropion 444 DB01156 Antidepressive Agents.Antidepressive Agents, Second-Generation.Dopamine Uptake Inhibitors N07BA02 SC6A3_HUMAN SC6A2_HUMAN -0.089 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.089 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.089 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.089 palonosetron 148211 DB00377 Antiemetics.Serotonin Antagonists A04AA05 5HT3R_HUMAN -0.089 D-penicillamine 4727 DB00859 Antidotes.Antirheumatic Agents.Chelating Agents M01CC01 CASP1_HUMAN KV3G_HUMAN -0.089 cysteamine 6058 DB00847 Nephropathic cystinosis therapy.Radiation-Protective Agents A16AA04 SMS_HUMAN -0.089 pyrazinamide 1046 DB00339 Antitubercular Agents J04AK01 FAS_HUMAN -0.089 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN -0.089 chloroquine 2719 DB00608 Amebicides.Antimalarials.Antirheumatic Agents P01BA01.P01BA02 HBA_HUMAN TNFA_HUMAN TLR9_HUMAN GSTA2_HUMAN -0.089 lanreotide 365716 Not Available Not Available Not Available Not Available -0.089 celecoxib 2662 DB00482 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors L01XX33.M01AH01 PGH2_HUMAN PDPK1_HUMAN -0.089 furosemide 3440 DB00695 Diuretics.Sodium Potassium Chloride Symporter Inhibitors C03CA01 S12A1_HUMAN AT1A1_HUMAN -0.089 capecitabine 60953 DB01101 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Prodrugs L01BC06 TYSY_HUMAN DPYD_HUMAN -0.089 prazosin 4893 DB00457 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Antihypertensive Agents C02CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.157 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.157 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.157 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.157 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.157 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.157 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.157 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.157 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available -0.157 minoxidil 4201 DB00350 Antihypertensive Agents.Vasodilator Agents C02DC01.D11AX01 IRK1_HUMAN PGH1_HUMAN PLOD1_HUMAN -0.157 penciclovir 4725 DB00299 Antiviral Agents D06BB06.J05AB13 Not Available -0.157 pentoxifylline 4740 DB00806 Free Radical Scavengers.Hematologic Agents.Hemorrheologic Agents.Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Radiation-Protective Agents.Vasodilator Agents C04AD03 PDE4B_HUMAN PDE4A_HUMAN 5NTD_HUMAN PDE5A_HUMAN -0.157 timolol 5478 DB00373 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents C07AA06.S01ED01 ADRB1_HUMAN ADRB2_HUMAN -0.157 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.157 Tadenan 12620 DB00632 Antiviral Agents.Dermatologicals D06BB11 Not Available -0.157 choline theophyllinate 20585 DB01303 Bronchodilator Agents R03DA02 Not Available -0.157 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -0.157 FTC 60877 DB00879 Anti-HIV Agents.Antiviral Agents J05AF09 Not Available -0.157 betahistine 2366 Not Available Not Available Not Available Not Available -0.157 amrinone 3698 DB01427 Calcium Channel Blockers.Cardiotonic Agents.Phosphodiesterase Inhibitors.Vasodilator Agents C01CE01 PDE4B_HUMAN TNFA_HUMAN PDE3A_HUMAN -0.157 pyridostigmine 4991 DB00545 Antimyasthenics.Cholinesterase Inhibitors.Parasympathomimetics N07AA02 ACES_HUMAN -0.157 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.157 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.157 thymidine 1134 DB01265 Antiviral Agents.Reverse Transcriptase Inhibitors J05AF11 Not Available -0.157 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.157 dipyridamole 3108 DB00975 Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Vasodilator Agents B01AC07.C01DX20 PDE10_HUMAN PDE5A_HUMAN MDR1_HUMAN PDE4A_HUMAN ADA_HUMAN -0.157 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.157 gemcitabine 3461 DB00441 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents.Radiation-Sensitizing Agents L01BC05 RIR1_HUMAN KCY_HUMAN TYSY_HUMAN -0.157 oseltamivir 4603 DB00198 Antiviral Agents.Enzyme Inhibitors J05AH02 NEUR1_HUMAN -0.157 stavudine 5155 DB00649 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF04 Not Available # Low scoring drugs (side-effects) -0.089 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.089 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.089 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.089 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.089 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.089 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.089 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.089 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.089 lactate 612 DB04398 Not Available Not Available Not Available -0.089 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.089 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.089 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.089 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.089 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.089 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.089 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.089 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.089 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.089 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.089 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.089 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.089 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.089 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.089 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.089 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.089 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.089 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available -0.089 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.089 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN #### Component 45 (Correlation 0.416): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 Nc1ccc(N)cc1 (freq: 13) 0.008 NC1CCC(N)CC1 (freq: 15) # Non null, positive weight on side effects 0.447 Pneumocystis.carinii.infection (freq: 1) 0.447 sporotrichosis (freq: 1) 0.447 K.deficiency (freq: 1) 0.447 macroglossia (freq: 1) 0.447 encopresis (freq: 1) # High scoring drugs (substructures) 8.26 brimonidine 2435 DB00484 Adrenergic alpha-Agonists.Antihypertensive Agents.EENT Drugs S01EA05 ADA2A_HUMAN ADA2B_HUMAN ADA2C_HUMAN 8.26 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available 8.26 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN 8.26 nilutamide 4493 DB00665 Androgen Antagonists.Antineoplastic Agents L02BB02 ADA1A_HUMAN ANDR_HUMAN 8.26 flutamide 3397 DB00499 Androgen Antagonists.Antineoplastic Agents, Hormonal L02BB01 ANDR_HUMAN 8.26 nitrazepam 4506 DB01595 Anti-anxiety Agents.Anticonvulsants.GABA Modulators.Hypnotics and Sedatives N05CD02.N05CD03 GBRA1_HUMAN 8.26 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN 8.26 zafirlukast 5717 DB00549 Anti-Asthmatic Agents.Leukotriene Antagonists R03DC01 CLTR1_HUMAN 8.26 mitoxantrone 4212 DB01204 Analgesics.Antineoplastic Agents L01DB07 TOP2A_HUMAN ABCG2_HUMAN 8.26 delavirdine 5625 DB00705 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG02 Not Available 8.26 linezolid 3929 DB00601 Anti-Infective Agents.Antibacterial Agents.Protein Synthesis Inhibitors J01XX08 Not Available 8.26 apraclonidine 2216 DB00964 Adrenergic alpha-Agonists.Antiglaucomic Agents.EENT Drugs.Ophthalmics S01EA03 ADA2A_HUMAN 8.26 amsacrine 2179 DB00276 Antineoplastic Agents.Intercalating Agents L01XX01 TOP2A_HUMAN KCNH2_HUMAN -0.061 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN -0.061 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN -0.123 ivermectin 6435110 DB00602 Anthelmintics.Antinematodal Agents.Antiprotozoal Agents P02CF01 Not Available -0.123 simvastatin 54454 DB00641 Anticholesteremic Agents.Antilipemic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA01 IL6_HUMAN ICAM1_HUMAN MMP3_HUMAN IL8_HUMAN BMP2_HUMAN CCL2_HUMAN MMP9_HUMAN VEGFA_HUMAN TNR5_HUMAN MK03_HUMAN HMDH_HUMAN CASP3_HUMAN RHOA_HUMAN RAC1_HUMAN TNFC_HUMAN PPARA_HUMAN CODA1_HUMAN O00157_HUMAN THRB_HUMAN ANGT_HUMAN TNFA_HUMAN IFNG_HUMAN ITB2_HUMAN PAI1_HUMAN CP3A3_HUMAN -0.123 pravastatin 4889 DB00175 Anticholesteremic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA03 MRP2_HUMAN HMDH_HUMAN PGT1_HUMAN ENK13_HUMAN RAC1_HUMAN SO1B1_HUMAN -0.123 lovastatin 3962 DB00227 Anticholesteremic Agents.Antineoplastic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA02 HMDH_HUMAN -0.123 mifepristone 4196 DB00834 Abortifacient Agents, Steroidal.Contraceptives, Oral, Synthetic.Contraceptives, Postcoital, Synthetic.Hormone Antagonists.Luteolytic Agents.Menstruation-Inducing Agents G03XB01 PRGR_HUMAN GCR_HUMAN -0.123 megestrol 19090 DB00351 Antineoplastic Agents, Hormonal.Contraceptives, Oral, Synthetic G03AC05.G03DB02.G03DB04.L02AB01 PRGR_HUMAN ESR1_HUMAN -0.123 cyproterone 3015 DB04839 Androgen Antagonists Not Available ANDR_HUMAN -0.123 ICL670 5493381 DB01609 Iron Chelating Agents Not Available Not Available -0.123 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available -0.123 oxaprozin 4614 DB00991 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AE12 PGH2_HUMAN -0.123 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN -0.123 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN -0.123 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.123 cinoxacin 2762 DB00827 Anti-Infective Agents J01MB06 Not Available # High scoring drugs (side-effects) 39.905 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN 13.252 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available 13.252 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.075 brimonidine 2435 DB00484 Adrenergic alpha-Agonists.Antihypertensive Agents.EENT Drugs S01EA05 ADA2A_HUMAN ADA2B_HUMAN ADA2C_HUMAN -0.075 fluticasone 62924 DB00588 Adrenergic Agents.Anti-Allergic Agents.Anti-inflammatory Agents.Bronchodilator Agents.Dermatologic Agents D07AC17.R01AD08.R03BA05 CBG_HUMAN PA24A_HUMAN GCR_HUMAN -0.075 apraclonidine 2216 DB00964 Adrenergic alpha-Agonists.Antiglaucomic Agents.EENT Drugs.Ophthalmics S01EA03 ADA2A_HUMAN -0.075 levobunolol 3914 DB01210 Adrenergic beta-Antagonists.EENT Drugs.Sympatholytics S01ED03 ADRB1_HUMAN ADRB2_HUMAN -0.075 carteolol 2583 DB00521 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents.Sympatholytics C07AA15.S01ED05 ADRB2_HUMAN ADRB1_HUMAN -0.075 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.075 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.075 clomiphene citrate 2800 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.075 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN -0.075 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN -0.075 Ets 3154 DB00869 Antihypertensive Agents.Carbonic Anhydrase Inhibitors S01EC03 CAH2_HUMAN -0.075 travoprost 5282226 DB00287 Antiglaucoma preparations and miotics.Antihypertensive Agents.Ophthalmologicals.Prostaglandin analogues S01EE04 PF2R_HUMAN -0.075 erlotinib 176870 DB00530 Protein Kinase Inhibitors L01XE03 EGFR_HUMAN -0.075 bupropion 444 DB01156 Antidepressive Agents.Antidepressive Agents, Second-Generation.Dopamine Uptake Inhibitors N07BA02 SC6A3_HUMAN SC6A2_HUMAN -0.075 moxifloxacin 4259 DB00218 Anti-Bacterial Agents.Anti-Infective Agents.Quinolones J01MA14.S01AX22 TOP2A_HUMAN -0.075 ketoconazole 3823 DB01026 Antifungal Agents.Antifungals D01AC08.G01AF11.J02AB02 CP51A_HUMAN -0.075 trifluorothymidine 6256 DB00432 Antimetabolites.Antiviral Agents S01AD02 TYSY_HUMAN -0.075 oxybutynin 4634 DB01062 Anticholinergic Agents.Antispasmodics.Genitourinary Smooth Muscle Relaxants.Muscarinic Antagonists.Parasympatholytics G04BD04 ACM1_HUMAN ACM2_HUMAN ACM3_HUMAN -0.075 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.075 cerivastatin 2676 DB00439 Anticholesteremic Agents.Antilipemic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA06 HMDH_HUMAN -0.075 lovastatin 3962 DB00227 Anticholesteremic Agents.Antineoplastic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA02 HMDH_HUMAN -0.075 simvastatin 54454 DB00641 Anticholesteremic Agents.Antilipemic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA01 IL6_HUMAN ICAM1_HUMAN MMP3_HUMAN IL8_HUMAN BMP2_HUMAN CCL2_HUMAN MMP9_HUMAN VEGFA_HUMAN TNR5_HUMAN MK03_HUMAN HMDH_HUMAN CASP3_HUMAN RHOA_HUMAN RAC1_HUMAN TNFC_HUMAN PPARA_HUMAN CODA1_HUMAN O00157_HUMAN THRB_HUMAN ANGT_HUMAN TNFA_HUMAN IFNG_HUMAN ITB2_HUMAN PAI1_HUMAN CP3A3_HUMAN -0.075 pravastatin 4889 DB00175 Anticholesteremic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA03 MRP2_HUMAN HMDH_HUMAN PGT1_HUMAN ENK13_HUMAN RAC1_HUMAN SO1B1_HUMAN -0.075 fluvastatin 3403 DB01095 Anticholesteremic Agents.Antioxidants.Free Radical Scavengers.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA04 HMDH_HUMAN -0.075 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available -0.075 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.123 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.123 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.123 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.123 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.123 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.123 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.123 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.123 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.123 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.123 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.123 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.123 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.123 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.123 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.123 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.123 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.123 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.123 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.123 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.123 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.123 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.123 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.123 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.123 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.123 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN -0.123 oxcarbazepine 34312 DB00776 Anticonvulsants N03AF02 SCN5A_HUMAN -0.123 olopatadine 60865 DB00768 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Antihistamines.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating R01AC08.S01GX09 HRH1_HUMAN S10A1_HUMAN -0.123 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.123 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE # Low scoring drugs (side-effects) -0.075 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.075 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.075 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.075 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.075 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.075 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.075 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.075 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.075 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN -0.075 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN -0.075 alpha-methyl-p-tyrosine 3125 DB00765 Enzyme Inhibitors Not Available TY3H_HUMAN -0.075 galactose 206 DB03989 Not Available Not Available Not Available -0.075 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.075 zanamivir 5721 DB00558 Antiviral Agents.Enzyme Inhibitors.Neuraminidase Inhibitors J05AH01 Not Available -0.075 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.075 nalbuphine 4419 DB00844 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AF02 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.075 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.075 apomorphine 2215 DB00714 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists G04BE07.N04BC07 DRD2_HUMAN DRD1_HUMAN DRD4_HUMAN DRD3_HUMAN DRD5_HUMAN D1IP_HUMAN -0.075 trihexyphenidyl 5572 DB00376 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists N04AA01 ACM1_HUMAN -0.075 propoxyphene 10100 DB00647 Analgesics.Analgesics, Opioid.Antitussives.Narcotics N02AC04.N02AC54.N02AC74 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.075 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN -0.075 digoxin 3062 DB00390 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Cardiotonic Agents.Enzyme Inhibitors C01AA02.C01AA05.C01AA08.V03AB24 AT1A1_HUMAN SO1B1_HUMAN -0.075 methylergometrine 4140 DB00353 Oxytocics Not Available DRD1_HUMAN -0.075 meperidine 4058 DB00454 Adjuvants.Adjuvants, Anesthesia.Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists N02AB02 OPRK_HUMAN NMD3A_HUMAN -0.075 cabergoline 2512 DB00248 Antineoplastic Agents.Antiparkinson Agents.Dopamine Agonists G02CB03.N04BC06 DRD2_HUMAN -0.075 clonidine 2803 DB00575 Adrenergic alpha-Agonists.Analgesics.Antihypertensive Agents.Central Alpha-Agonists.Sympatholytics C02AC01.N02CX02.S01EA03.S01EA04 ADA2A_HUMAN NK2R_HUMAN -0.075 amphetamine 3007 DB00182 Adrenergic Agents.Adrenergic Uptake Inhibitors.Amphetamines.Central Nervous System Stimulants.Dopamine Agents.Dopamine Uptake Inhibitors.Sympathomimetics N06BA01.N06BA02 ADA1A_HUMAN ADA2A_HUMAN SC6A3_HUMAN CART_HUMAN TAAR1_HUMAN -0.075 tolterodine 5512 DB01036 Anti-Incontinence Agents.Antispasmodics.Genitourinary Smooth Muscle Relaxants.Muscarinic Antagonists G04BD07 ACM1_HUMAN ACM2_HUMAN ACM3_HUMAN -0.075 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN #### Component 52 (Correlation 0.414): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 1 saturated or aromatic heteroatom-containing ring size 7 (freq: 30) 0.008 >= 1 saturated or aromatic nitrogen-containing ring size 4 (freq: 34) # Non null, positive weight on side effects 0.982 hairy.tongue (freq: 6) 0.124 testicular.swelling (freq: 12) 0.058 chronic.urinary.tract.infections (freq: 1) 0.058 rheumatic.fever (freq: 1) 0.058 periostitis (freq: 1) 0.058 Lyme.Disease (freq: 1) 0.051 gastric.dilatation (freq: 1) 0.051 lower.GI.bleeding (freq: 1) 0.051 distended.bladder (freq: 1) # High scoring drugs (substructures) 5.385 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available 5.385 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available 5.385 carbenicillin indanyl sodium 2575 DB00415 Anti-Bacterial Agents.Penicillins J01CA01.J01CA02.J01CA06.J01CA14.J01CA15.S01AA19 Not Available 5.385 piperacillin 4834 DB00319 Anti-Bacterial Agents.Penicillins J01CA12 Not Available 5.385 penicillin V 4730 DB00417 Anti-Bacterial Agents.Penicillins J01CE02.J01CE10 Not Available 5.385 carbenicillin 2559 DB00578 Anti-Bacterial Agents J01CA03 Not Available 5.385 penicillin G 2349 DB01053 Anti-Bacterial Agents.Penicillins J01CE01.J01CE02.J01CE10.S01AA14 Not Available 5.385 ampicillin 2173 DB00415 Anti-Bacterial Agents.Penicillins J01CA01.J01CA02.J01CA06.J01CA14.J01CA15.S01AA19 Not Available 5.385 amoxicillin 2171 DB01060 Anti-Bacterial Agents.Penicillins J01CA04 Not Available 5.343 varenicline 170361 DB01273 Nicotinic Agonists N07BA03 ACHA4_HUMAN ACHA7_HUMAN 5.343 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN 5.343 diltiazem 3075 DB00343 Antihypertensive Agents.Calcium Channel Blockers.Calcium-channel blocking agents.Cardiovascular Agents.Vasodilator Agents C08DB01 CCG1_HUMAN 5.343 tolazamide 5503 DB00839 Hypoglycemic Agents A10BB05 IRK1_HUMAN 5.343 cilazapril 2751 DB01340 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA08 ANGT_HUMAN 5.343 benazepril 2311 DB00542 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA07 ACET_HUMAN ACE_HUMAN 5.343 oxcarbazepine 34312 DB00776 Anticonvulsants N03AF02 SCN5A_HUMAN 5.343 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN 5.343 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available 5.343 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN 5.343 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN 5.343 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN 5.343 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN 5.343 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN 5.343 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN 5.343 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN 5.343 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN 5.343 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN 5.343 eplerenone 150310 DB00700 Aldosterone Antagonists.Antihypertensive Agents C03DA04 MCR_HUMAN 5.343 olopatadine 60865 DB00768 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Antihistamines.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating R01AC08.S01GX09 HRH1_HUMAN S10A1_HUMAN # High scoring drugs (side-effects) 15.306 penicillin G 2349 DB01053 Anti-Bacterial Agents.Penicillins J01CE01.J01CE02.J01CE10.S01AA14 Not Available 15.306 amoxicillin 2171 DB01060 Anti-Bacterial Agents.Penicillins J01CA04 Not Available 11.867 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available 11.867 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available 11.867 penicillin V 4730 DB00417 Anti-Bacterial Agents.Penicillins J01CE02.J01CE10 Not Available 11.867 tetracycline 5412 DB00759 Anti-Bacterial Agents.Antiprotozoals.Protein Synthesis Inhibitors.Tetracyclines A01AB13.A01AB21.D06AA02.D06AA03.D06AA04.G01AA07.J01AA03.J01AA06.J01AA07.J01AA09.S01AA02.S01AA04.S01AA09.S02AA08.S03AA02 PRIO_HUMAN 2.477 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN 1.401 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN 1.401 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN 0.968 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN 0.968 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN 0.968 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN 0.968 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN 0.968 maprotiline 4011 DB00934 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Second-Generation N06AA21 HRH1_HUMAN SC6A2_HUMAN ADA1A_HUMAN AOFB_HUMAN 0.968 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN 0.968 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available 0.968 bupropion 444 DB01156 Antidepressive Agents.Antidepressive Agents, Second-Generation.Dopamine Uptake Inhibitors N07BA02 SC6A3_HUMAN SC6A2_HUMAN 0.968 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN 0.968 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN 0.968 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.108 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN -0.108 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.108 lomefloxacin 3948 DB00978 Anti-Infective Agents.Anti-Infective Agents, Urinary.Antitubercular Agents.Photosensitizing Agents J01MA07.S01AX17 TOP2A_HUMAN -0.108 progesterone 4920 DB00396 Contraceptives.Progestins G03AC06.G03DA02.G03DA03.G03DA04.L02AB02 PRGR_HUMAN ESR1_HUMAN CP17A_HUMAN -0.108 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.108 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN -0.108 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN -0.108 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN -0.108 methotrexate 4112 DB00563 Abortifacient Agents.Abortifacient Agents, Nonsteroidal.Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Folic Acid Antagonists.Immunosuppressive Agents.Nucleic Acid Synthesis Inhibitors L01BA01.L04AX03 DYR_HUMAN ALBU_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.188 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.188 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.188 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.188 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.188 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.188 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.188 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.188 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.188 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.188 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.188 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.188 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.188 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.188 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.188 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.188 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.188 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.188 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.188 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.188 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.188 lactate 612 DB04398 Not Available Not Available Not Available -0.188 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.188 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.188 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.188 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.188 abacavir 1971 DB01048 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF06 Not Available -0.188 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.188 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.188 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN # Low scoring drugs (side-effects) -0.108 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.108 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.108 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.108 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.108 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.108 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.108 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.108 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.108 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN -0.108 alpha-methyl-p-tyrosine 3125 DB00765 Enzyme Inhibitors Not Available TY3H_HUMAN -0.108 galactose 206 DB03989 Not Available Not Available Not Available -0.108 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.108 zanamivir 5721 DB00558 Antiviral Agents.Enzyme Inhibitors.Neuraminidase Inhibitors J05AH01 Not Available -0.108 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.108 nalbuphine 4419 DB00844 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AF02 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.108 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.108 apomorphine 2215 DB00714 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists G04BE07.N04BC07 DRD2_HUMAN DRD1_HUMAN DRD4_HUMAN DRD3_HUMAN DRD5_HUMAN D1IP_HUMAN -0.108 trihexyphenidyl 5572 DB00376 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists N04AA01 ACM1_HUMAN -0.108 propoxyphene 10100 DB00647 Analgesics.Analgesics, Opioid.Antitussives.Narcotics N02AC04.N02AC54.N02AC74 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.108 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN -0.108 digoxin 3062 DB00390 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Cardiotonic Agents.Enzyme Inhibitors C01AA02.C01AA05.C01AA08.V03AB24 AT1A1_HUMAN SO1B1_HUMAN -0.108 methylergometrine 4140 DB00353 Oxytocics Not Available DRD1_HUMAN -0.108 meperidine 4058 DB00454 Adjuvants.Adjuvants, Anesthesia.Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists N02AB02 OPRK_HUMAN NMD3A_HUMAN -0.108 cabergoline 2512 DB00248 Antineoplastic Agents.Antiparkinson Agents.Dopamine Agonists G02CB03.N04BC06 DRD2_HUMAN -0.108 amphetamine 3007 DB00182 Adrenergic Agents.Adrenergic Uptake Inhibitors.Amphetamines.Central Nervous System Stimulants.Dopamine Agents.Dopamine Uptake Inhibitors.Sympathomimetics N06BA01.N06BA02 ADA1A_HUMAN ADA2A_HUMAN SC6A3_HUMAN CART_HUMAN TAAR1_HUMAN -0.108 tolterodine 5512 DB01036 Anti-Incontinence Agents.Antispasmodics.Genitourinary Smooth Muscle Relaxants.Muscarinic Antagonists G04BD07 ACM1_HUMAN ACM2_HUMAN ACM3_HUMAN -0.108 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.108 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.108 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN #### Component 11 (Correlation 0.412): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 N-C:N:N (freq: 24) 0.008 N=N (freq: 33) # Non null, positive weight on side effects 0.316 Pneumocystis.carinii.infection (freq: 1) 0.316 substance.abuse (freq: 1) 0.316 penile.discharge (freq: 1) 0.316 posttraumatic.stress.disorder (freq: 1) 0.316 sporotrichosis (freq: 1) 0.316 respiratory.distress.syndrome (freq: 1) 0.316 K.deficiency (freq: 1) 0.316 macroglossia (freq: 1) 0.316 graft.versus.host.reaction (freq: 1) 0.316 borderline.personality.disorder (freq: 1) # High scoring drugs (substructures) 6.037 cefoperazone 2629 DB01329 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD12 ALBU_HUMAN 6.037 cefotetan 50614 DB01330 Anti-Bacterial Agents J01DC05 Not Available 6.037 cefazolin 2617 DB01327 Anti-Bacterial Agents.Cephalosporins J01DB04 MRP4_HUMAN ALBU_HUMAN PON1_HUMAN 6.037 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available 6.037 olmesartan medoxomil 130881 DB00275 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA08 AGTR1_HUMAN 6.037 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN 6.037 ribavirin 5064 DB00811 Antimetabolites.Antiviral Agents J05AB04 ENPP1_HUMAN 5NTC_HUMAN IMDH1_HUMAN 6.037 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available 6.037 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN 6.037 valsartan 5650 DB00177 Angiotensin II Receptor Antagonists.Antihypertensive Agents C09CA03 AGTR1_HUMAN 6.037 terconazole 5404 DB00251 Antifungal Agents.Antifungals G01AG02 CP51A_HUMAN 6.037 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN 6.037 losartan 3961 DB00678 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Anti-Arrhythmia Agents.Antiarrhythmic Agents.Antihypertensive Agents C09CA01 AGTR1_HUMAN 6.037 letrozole 3902 DB01006 Antineoplastic Agents.Aromatase Inhibitors L02BG04 ESR1_HUMAN ERBB2_HUMAN CP19A_HUMAN 6.037 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN 6.037 irbesartan 3749 DB01029 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA04 AGTR1_HUMAN ANGT_HUMAN JUN_HUMAN 6.037 hydralazine 3637 DB01275 Antihypertensive Agents.Vasodilator Agents C02DB01.C02DB02 AOC3_HUMAN P4HA1_HUMAN 6.037 fluconazole 3365 DB00196 Antifungal Agents.Antifungals D01AC15.J02AC01 CP51A_HUMAN 6.037 candesartan 2541 DB00796 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA06 AGTR1_HUMAN 6.037 anastrozole 2187 DB01217 Antineoplastic Agents.Antineoplastic Agents, Hormonal.Aromatase Inhibitors L02BG03 CP19A_HUMAN 6.037 acetazolamide 1986 DB00819 Anticonvulsants.Carbonic Anhydrase Inhibitors.Diuretics S01EC01 CAH1_HUMAN AQP1_HUMAN CAH12_HUMAN CAH2_HUMAN CAH14_MOUSE 6.037 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN 6.037 estazolam 3261 DB01215 Anti-anxiety Agents.Anticonvulsants.GABA Modulators N05CD04 BZRP_HUMAN 6.037 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN -0.126 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN -0.126 celecoxib 2662 DB00482 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors L01XX33.M01AH01 PGH2_HUMAN PDPK1_HUMAN -0.126 zidovudine 5726 DB00495 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF01 Not Available -0.126 alfentanil 51263 DB00802 Analgesics.Analgesics, Opioid.Anesthetics.Anesthetics, Intravenous.Narcotics.Opiate Agonists N01AH02 OPRM_HUMAN A1AG1_HUMAN ALBU_HUMAN MDR1_HUMAN CP3A5_HUMAN -0.126 benzydamine 12555 Not Available Not Available Not Available Not Available # High scoring drugs (side-effects) 28.164 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN 28.164 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN 18.741 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available 9.317 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available 9.317 estazolam 3261 DB01215 Anti-anxiety Agents.Anticonvulsants.GABA Modulators N05CD04 BZRP_HUMAN -0.106 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.106 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN -0.106 norfloxacin 4539 DB01059 Anti-Bacterial Agents.Anti-Infectives.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA06.S01AX12 TOP2A_HUMAN -0.106 lomefloxacin 3948 DB00978 Anti-Infective Agents.Anti-Infective Agents, Urinary.Antitubercular Agents.Photosensitizing Agents J01MA07.S01AX17 TOP2A_HUMAN -0.106 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.106 sertraline 5203 DB01104 Antidepressants.Antidepressive Agents.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB06 SC6A4_HUMAN CP3A3_HUMAN 5HT1A_HUMAN -0.106 temozolomide 5394 DB00853 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AX03 Not Available -0.106 oxaliplatin 4609 DB00526 Antineoplastic Agents L01XA03 Not Available -0.106 capecitabine 60953 DB01101 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Prodrugs L01BC06 TYSY_HUMAN DPYD_HUMAN -0.106 donepezil 3152 DB00843 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA02 ACES_HUMAN 5HT2A_HUMAN -0.106 sumatriptan 5358 DB00669 Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC01 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT2B_HUMAN -0.106 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN -0.106 ioversol 3741 Not Available Not Available Not Available Not Available -0.106 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN -0.106 cefoxitin 2637 DB01331 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DC01 Not Available -0.106 D-penicillamine 4727 DB00859 Antidotes.Antirheumatic Agents.Chelating Agents M01CC01 CASP1_HUMAN KV3G_HUMAN -0.106 busulfan 2478 DB01008 Alkylating Agents.Antineoplastic Agents.Antineoplastic Agents, Alkylating.Immunosuppressive Agents.Myeloablative Agonists L01AB01 Not Available -0.106 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN -0.106 gentamicin 3467 DB00798 Anti-Bacterial Agents.Protein Synthesis Inhibitors D06AX07.J01GB03.S01AA11.S02AA14.S03AA06 LRP2_HUMAN -0.106 timolol 5478 DB00373 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents C07AA06.S01ED01 ADRB1_HUMAN ADRB2_HUMAN -0.106 Ets 3154 DB00869 Antihypertensive Agents.Carbonic Anhydrase Inhibitors S01EC03 CAH2_HUMAN -0.106 betaxolol 2369 DB00195 Adrenergic beta-Antagonists.Antihypertensive Agents.EENT Drugs.Sympatholytics C07AB05.S01ED02 ADRB1_HUMAN -0.106 telithromycin 3002190 DB00976 Anti-Bacterial Agents.Ketolides J01FA15 CP3A3_HUMAN -0.106 levobunolol 3914 DB01210 Adrenergic beta-Antagonists.EENT Drugs.Sympatholytics S01ED03 ADRB1_HUMAN ADRB2_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.168 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.168 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.168 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.168 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.168 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.168 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.168 chlordiazepoxide 2712 DB00475 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA02 GBRA1_HUMAN -0.168 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.168 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.168 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.168 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.168 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.168 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.168 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.168 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.168 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.168 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.168 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.168 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.168 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.168 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.168 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.168 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.168 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.168 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.168 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.168 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.168 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.168 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN # Low scoring drugs (side-effects) -0.106 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.106 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.106 bicarbonate 767 DB01390 Antidiarrheals Not Available Not Available -0.106 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.106 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.106 N-0437 57537 Not Available Not Available Not Available Not Available -0.106 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.106 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.106 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.106 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.106 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.106 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.106 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.106 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.106 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.106 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.106 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.106 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.106 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.106 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.106 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.106 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.106 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.106 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.106 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.106 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN -0.106 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.106 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.106 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN #### Component 73 (Correlation 0.41): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 1 Pt (freq: 2) 0.004 O=C-C-O (freq: 106) 0.004 O-C-C=O (freq: 106) 0.001 >= 2 saturated or aromatic heteroatom-containing ring size 5 (freq: 75) # Non null, positive weight on side effects 0.914 aphonia (freq: 5) 0.29 Acute.tubular.necrosis (freq: 6) 0.285 facial.pain (freq: 6) # High scoring drugs (substructures) 21.058 oxaliplatin 4609 DB00526 Antineoplastic Agents L01XA03 Not Available 21.033 carboplatin 38904 DB00958 Antineoplastic Agents.Cross-Linking Reagents L01XA02 ALBU_HUMAN -0.025 ergotamine 3251 DB00696 Adrenergic alpha-Agonists.Analgesics, Non-Narcotic.Sympatholytics.Vasoconstrictor Agents N02CA01.N02CA02 ADA1A_HUMAN 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN ADA2A_HUMAN DRD2_HUMAN ADA2B_HUMAN SC6A2_HUMAN -0.025 dihydroergotamine 3066 DB00320 Analgesics.Analgesics, Non-Narcotic.Anti-migraine Agents.Dopamine Agonists.Sympatholytics.Vasoconstrictor Agents N02CA01 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.025 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN -0.025 vinblastine 13342 DB00570 Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA01 TBB2_HUMAN JUN_HUMAN MDR1_HUMAN -0.025 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.025 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN -0.025 tiotropium 60831 DB01409 Anticholinergic Agents.Bronchodilator Agents.Cholinergic Antagonists.Muscarinic Antagonists.Parasympatholytics R03BB04 ACM3_HUMAN -0.025 trospium chloride 5596 DB00209 Analgesics.Parasympatholytics G04BD09 ACM1_HUMAN -0.025 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.028 cyproterone 3015 DB04839 Androgen Antagonists Not Available ANDR_HUMAN -0.028 megestrol 19090 DB00351 Antineoplastic Agents, Hormonal.Contraceptives, Oral, Synthetic G03AC05.G03DB02.G03DB04.L02AB01 PRGR_HUMAN ESR1_HUMAN -0.028 amcinonide 2133 DB00288 Corticosteroids, topical D07AC11 GCR_HUMAN ANXA1_HUMAN -0.028 ciclesonide 444033 DB01410 Anti-Allergic Agents.Glucocorticoids R03BA08 CBG_HUMAN -0.028 apolar 12536 DB01260 Anti-inflammatory Agents A07EA06.D07AB08.D07AC09.R01AD05.R03BA02.S01BA11 ANXA1_HUMAN -0.028 halcinonide 3553 Not Available Not Available Not Available Not Available -0.028 flurandrenolone 3392 DB00846 Anti-inflammatory Agents.Glucocorticoids Not Available CBG_HUMAN PA24A_HUMAN -0.028 fluocinonide 3382 DB01047 Anti-Allergic Agents.Anti-inflammatory Agents.Glucocorticoids C05AA11.D07AC08 CBG_HUMAN PA24A_HUMAN -0.028 fluocinolone acetonide 3381 DB00591 Anti-inflammatory Agents.Antipruritics.Glucocorticoids C05AA10.D07AC04.S01BA15 CBG_HUMAN PA24A_HUMAN -0.028 flunisolide 3379 DB00180 Anti-Asthmatic Agents.Anti-inflammatory Agents R01AD04.R03BA03 CBG_HUMAN PA24A_HUMAN GCR_HUMAN -0.028 budesonide 2462 DB01222 Anti-inflammatory Agents.Bronchodilator Agents.Corticosteroids.Glucocorticoids A07EA06.D07AC09.R01AD05.R03BA02 GCR_HUMAN -0.028 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN -0.028 alclometasone 4630253 DB00240 Anti-inflammatory Agents.Antipruritic Agents.Corticosteroids.Glucocorticoids D07AB10.S01BA10 CBG_HUMAN ANXA1_HUMAN -0.028 mometasone 123620 DB00764 Anti-Allergic Agents.Anti-inflammatory Agents D07AC13.D07XC03.R01AD09.R03BA07 GCR_HUMAN ANXA1_HUMAN -0.028 fluticasone 62924 DB00588 Adrenergic Agents.Anti-Allergic Agents.Anti-inflammatory Agents.Bronchodilator Agents.Dermatologic Agents D07AC17.R01AD08.R03BA05 CBG_HUMAN PA24A_HUMAN GCR_HUMAN -0.028 prednicarbate 52421 DB01130 Anti Inflammatory.Anti-inflammatory Agents.Corticosteroid.Glucocorticoids.Steroidal D07AC18.V01AA03.V01AA07 ANXA1_HUMAN -0.028 halobetasol propionate 48175 DB00596 Anti-inflammatory Agents.Vasoconstrictor Agents D07AC21 ANXA1_HUMAN CBG_HUMAN -0.028 clobetasol 32797 DB01013 Anti-inflammatory Agents.Corticosteroids, topical.Glucocorticoids D07AD01 ANXA1_HUMAN # High scoring drugs (side-effects) 19.102 oxaliplatin 4609 DB00526 Antineoplastic Agents L01XA03 Not Available 12.087 fluticasone 62924 DB00588 Adrenergic Agents.Anti-Allergic Agents.Anti-inflammatory Agents.Bronchodilator Agents.Dermatologic Agents D07AC17.R01AD08.R03BA05 CBG_HUMAN PA24A_HUMAN GCR_HUMAN 12.087 buspirone 2477 DB00490 Anti-anxiety Agents.Anxiolytics sedatives and hypnotics.Serotonin Agonists N05BE01 5HT1A_HUMAN DRD2_HUMAN 12.087 dihydroergotamine 3066 DB00320 Analgesics.Analgesics, Non-Narcotic.Anti-migraine Agents.Dopamine Agonists.Sympatholytics.Vasoconstrictor Agents N02CA01 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 12.087 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN 3.421 cyclosporine 2909 DB00091 Antifungal Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Immunomodulatory Agents.Immunosuppressive Agents L04AA01 CAMLG_HUMAN PPIA_HUMAN MDR1_HUMAN CANB2_HUMAN 3.421 capreomycin 3000502 DB00314 Anti-Bacterial Agents.Antibiotics, Antitubercular J04AB30 Not Available 3.421 iothalamate 2140 DB00271 Contrast Media V08AA01.V08AA04 Not Available 3.421 TDF 5481350 DB00300 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF07 Not Available 3.421 rifampicin 5381226 DB01045 Antibiotics.Antibiotics, Antitubercular.Antituberculosis Agents.Enzyme Inhibitors.Leprostatic Agents.Nucleic Acid Synthesis Inhibitors J04AB02 MDR1_HUMAN PXR_HUMAN 3.362 ritonavir 5076 DB00503 Anti-HIV Agents.HIV Protease Inhibitors J05AE03 Not Available 3.362 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available 3.362 sumatriptan 5358 DB00669 Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC01 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT2B_HUMAN 3.362 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN 3.362 tazarotene 5381 DB00799 Dermatologic Agents.Keratolytic Agents.Prodrugs.Teratogens D05AX05 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN -0.116 fluocinolone acetonide 3381 DB00591 Anti-inflammatory Agents.Antipruritics.Glucocorticoids C05AA10.D07AC04.S01BA15 CBG_HUMAN PA24A_HUMAN -0.116 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.116 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN -0.116 dexamethasone 3003 DB01234 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Antineoplastic Agents, Hormonal.Glucocorticoids A01AC02.C05AA09.D07AB19.D07XB05.D10AA03.H02AB02.R01AD03.S01BA01.S01CB01.S02BA06.S03BA01 GCR_HUMAN ANXA1_HUMAN NOS2A_HUMAN SDF1_HUMAN DAX1_HUMAN NFKB1_HUMAN -0.116 cortisol 3640 DB00741 Anti-inflammatory Agents A01AC03.A07EA02.C05AA01.D07AA02.D07AB02.D07AB11.D07AC16.D07XA01.H02AB09.S01BA02.S01CB03.S02BA01 ANXA1_HUMAN GCR_HUMAN COLI_HUMAN SHBG_HUMAN NOS2A_HUMAN LOX5_HUMAN -0.116 mometasone 123620 DB00764 Anti-Allergic Agents.Anti-inflammatory Agents D07AC13.D07XC03.R01AD09.R03BA07 GCR_HUMAN ANXA1_HUMAN -0.116 alclometasone 4630253 DB00240 Anti-inflammatory Agents.Antipruritic Agents.Corticosteroids.Glucocorticoids D07AB10.S01BA10 CBG_HUMAN ANXA1_HUMAN -0.116 prednicarbate 52421 DB01130 Anti Inflammatory.Anti-inflammatory Agents.Corticosteroid.Glucocorticoids.Steroidal D07AC18.V01AA03.V01AA07 ANXA1_HUMAN -0.116 halobetasol propionate 48175 DB00596 Anti-inflammatory Agents.Vasoconstrictor Agents D07AC21 ANXA1_HUMAN CBG_HUMAN -0.116 clobetasol 32797 DB01013 Anti-inflammatory Agents.Corticosteroids, topical.Glucocorticoids D07AD01 ANXA1_HUMAN -0.116 apolar 12536 DB01260 Anti-inflammatory Agents A07EA06.D07AB08.D07AC09.R01AD05.R03BA02.S01BA11 ANXA1_HUMAN -0.116 halcinonide 3553 Not Available Not Available Not Available Not Available -0.116 flurandrenolone 3392 DB00846 Anti-inflammatory Agents.Glucocorticoids Not Available CBG_HUMAN PA24A_HUMAN -0.116 fluocinonide 3382 DB01047 Anti-Allergic Agents.Anti-inflammatory Agents.Glucocorticoids C05AA11.D07AC08 CBG_HUMAN PA24A_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.05 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.05 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.05 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.05 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.05 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.05 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.05 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.05 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.05 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.05 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.05 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.05 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.05 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.05 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.05 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.05 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.05 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.05 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.05 DFMO 3009 Not Available Not Available Not Available Not Available -0.05 dicyclomine 3042 DB00804 Anticholinergic Agents.Antimuscarinics.Antispasmodics.Muscarinic Antagonists.Parasympatholytics A03AA07 ACM1_HUMAN -0.05 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.05 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.05 enflurane 3226 DB00228 Anesthetics, Inhalation.General Anesthetics N01AB04 AT2C1_HUMAN NU1M_HUMAN GLRA1_HUMAN GRIA1_HUMAN GBRA1_HUMAN KCNA1_HUMAN ATPD_HUMAN KCMA1_HUMAN -0.05 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.05 5-fluorocytosine 3366 DB01099 Antifungal Agents.Antifungals.Antimetabolites D01AE21.J02AX01 DNMT1_HUMAN -0.05 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG -0.05 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN -0.05 halothane 3562 DB01159 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB01 OPSD_HUMAN IRK6_HUMAN IRK3_HUMAN GBG2_HUMAN NPSR1_HUMAN GRIA1_HUMAN GBRA1_HUMAN GLRA1_HUMAN Q5SQR9_HUMAN AT2C1_HUMAN NU1M_HUMAN KCNN4_HUMAN ATPD_HUMAN ALBU_HUMAN -0.05 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN # Low scoring drugs (side-effects) -0.116 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.116 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.116 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.116 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.116 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.116 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.116 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.116 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.116 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.116 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.116 lactate 612 DB04398 Not Available Not Available Not Available -0.116 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.116 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.116 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.116 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.116 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.116 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.116 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.116 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.116 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.116 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.116 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.116 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.116 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.116 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.116 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.116 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.116 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.116 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available #### Component 24 (Correlation 0.409): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 SC1CC(N)CCC1 (freq: 6) 0.008 NC1CCC(N)CC1 (freq: 15) # Non null, positive weight on side effects 0.447 vitamin.deficiency (freq: 1) 0.447 gallbladder.cancer (freq: 1) 0.447 cholecystitis.chronic (freq: 1) 0.447 oral.neoplasm (freq: 1) 0.447 umbilical.hernia (freq: 1) # High scoring drugs (substructures) 12.178 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN 12.116 pipotiazine 62867 DB01621 Antipsychotic Agents Not Available Not Available 12.116 thioridazine 5452 DB00679 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AC02 ADA1A_HUMAN DRD2_HUMAN 5HT2A_HUMAN DRD1_HUMAN 12.116 mesoridazine 4078 DB00933 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AC03 DRD2_HUMAN 5HT2A_HUMAN 12.116 bumetanide 2471 DB00887 Diuretics.Diuretics, Sulfamyl.Sodium Potassium Chloride Symporter Inhibitors C03CA02 S12A1_HUMAN CFTR_HUMAN S12A2_HUMAN S12A4_HUMAN S12A5_HUMAN 12.116 albendazole 2082 DB00518 Anthelmintics.Anticestodal Agents.Antiprotozoal Agents.Tubulin Modulators P02CA03 Not Available -0.021 brimonidine 2435 DB00484 Adrenergic alpha-Agonists.Antihypertensive Agents.EENT Drugs S01EA05 ADA2A_HUMAN ADA2B_HUMAN ADA2C_HUMAN -0.021 nilutamide 4493 DB00665 Androgen Antagonists.Antineoplastic Agents L02BB02 ADA1A_HUMAN ANDR_HUMAN -0.021 flutamide 3397 DB00499 Androgen Antagonists.Antineoplastic Agents, Hormonal L02BB01 ANDR_HUMAN -0.021 nitrazepam 4506 DB01595 Anti-anxiety Agents.Anticonvulsants.GABA Modulators.Hypnotics and Sedatives N05CD02.N05CD03 GBRA1_HUMAN -0.021 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.021 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.021 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN -0.021 zafirlukast 5717 DB00549 Anti-Asthmatic Agents.Leukotriene Antagonists R03DC01 CLTR1_HUMAN -0.021 mitoxantrone 4212 DB01204 Analgesics.Antineoplastic Agents L01DB07 TOP2A_HUMAN ABCG2_HUMAN -0.021 linezolid 3929 DB00601 Anti-Infective Agents.Antibacterial Agents.Protein Synthesis Inhibitors J01XX08 Not Available -0.021 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN -0.021 delavirdine 5625 DB00705 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG02 Not Available -0.021 apraclonidine 2216 DB00964 Adrenergic alpha-Agonists.Antiglaucomic Agents.EENT Drugs.Ophthalmics S01EA03 ADA2A_HUMAN -0.021 amsacrine 2179 DB00276 Antineoplastic Agents.Intercalating Agents L01XX01 TOP2A_HUMAN KCNH2_HUMAN -0.083 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.083 buserelin 42615 Not Available Not Available Not Available Not Available -0.083 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.083 verteporfin 5362420 DB00460 Antineoplastic Agents.Antineovascularisation Agents.Photosensitizing Agents S01LA01 Not Available -0.083 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.083 vitamin B12 2891 DB00115 Antianemic Agents.Essential Vitamin.Vitamins (Vitamin B Complex) B03BA01.B03BB01 AMNLS_HUMAN TCO1_HUMAN MTRR_HUMAN TCO2_HUMAN MMAA_HUMAN MMAB_HUMAN CUBN_HUMAN MUTA_HUMAN MMAC_HUMAN -0.083 hydroxocobalamin 4479097 DB00200 Anti-anemic Agents.Hematinics.Nutritional Supplement.Vitamin B Complex B03BA03.V03AB33 MMAC_HUMAN TCO2_HUMAN MMAA_HUMAN AMNLS_HUMAN TCO1_HUMAN MUTA_HUMAN MTRR_HUMAN MMAB_HUMAN METH_HUMAN CUBN_HUMAN -0.083 felodipine 3333 DB01023 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Antihypertensive Agents.Calcium Channel Blockers.Dihydropyridines.Vasodilator Agents C08CA02 CAC2D_HUMAN CALM_HUMAN -0.083 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN # High scoring drugs (side-effects) 66.558 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN -0.075 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.075 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN -0.075 buserelin 42615 Not Available Not Available Not Available Not Available -0.075 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.075 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.075 anagrelide 2182 DB00261 Antithrombotic Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors L01XX35 PDE3A_HUMAN -0.075 ethacrynic acid 3278 DB00903 Diuretics.Enzyme Inhibitors C03CC01 S12A1_HUMAN ALBU_HUMAN AT1A1_HUMAN GSTP1_HUMAN -0.075 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN -0.075 aripiprazole 60795 DB01238 Antipsychotic Agents.Antipsychotics N05AX12 DRD2_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN -0.075 sertraline 5203 DB01104 Antidepressants.Antidepressive Agents.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB06 SC6A4_HUMAN CP3A3_HUMAN 5HT1A_HUMAN -0.075 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.075 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.075 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.075 paroxetine 4691 DB00715 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB05 SC6A4_HUMAN SC6A2_HUMAN 5HT2A_HUMAN -0.075 quetiapine 5002 DB01224 Antipsychotic Agents.Antipsychotics N05AH04 5HT2A_HUMAN 5HT2C_HUMAN DRD2_HUMAN 5HT2B_HUMAN 5HT1A_HUMAN DRD1_HUMAN ADA1B_HUMAN HRH1_HUMAN -0.075 citalopram 2771 DB00215 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB04.N06AB10 SC6A4_HUMAN -0.075 ziprasidone 60854 DB00246 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AE04 5HT7R_HUMAN ADRB1_HUMAN ADA1A_HUMAN DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN 5HT1A_HUMAN 5HT1D_HUMAN HRH1_HUMAN 5HT2A_HUMAN DRD4_HUMAN -0.075 tiagabine 5466 DB00906 Anticonvulsants.GABA Agonists.Neuroprotective Agents.Neurotransmitter Uptake Inhibitors N03AG06 GABT_HUMAN SC6A1_HUMAN -0.075 pergolide 4745 DB01186 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists.Neuroprotective Agents N04BC02 DRD2_HUMAN DRD1_HUMAN -0.075 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.075 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN -0.075 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN -0.075 D-penicillamine 4727 DB00859 Antidotes.Antirheumatic Agents.Chelating Agents M01CC01 CASP1_HUMAN KV3G_HUMAN -0.075 thalidomide 5426 DB01041 Angiogenesis Inhibitors.Immunosuppressive Agents.Leprostatic Agents.Teratogens L04AX02 TNFA_HUMAN NFKB1_HUMAN PGH2_HUMAN -0.075 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN -0.075 cefdinir 6398970 DB00535 Anti-Bacterial Agents.Anti-Infectives J01DD15 PERM_HUMAN -0.075 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available -0.075 cefprozil 2646 DB01150 Anti-Bacterial Agents.Cephalosporins J01DC10 Not Available # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.083 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.083 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.083 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.083 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.083 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.083 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.083 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.083 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.083 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.083 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.083 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.083 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.083 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.083 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.083 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.083 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.083 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.083 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.083 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.083 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.083 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.083 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.083 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.083 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.083 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.083 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.083 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.083 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.083 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN # Low scoring drugs (side-effects) -0.075 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.075 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.075 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.075 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.075 N-0437 57537 Not Available Not Available Not Available Not Available -0.075 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.075 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.075 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.075 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.075 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.075 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.075 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.075 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.075 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.075 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.075 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.075 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.075 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.075 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.075 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.075 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.075 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.075 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.075 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.075 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.075 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.075 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.075 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN -0.075 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN #### Component 99 (Correlation 0.405): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 1 saturated or aromatic carbon-only ring size 7 (freq: 12) 0.008 >= 1 any ring size 7 (freq: 68) # Non null, positive weight on side effects 0.752 narrow.angle.glaucoma (freq: 6) 0.655 acute.glaucoma (freq: 3) 0.083 paralytic.ileus (freq: 37) # High scoring drugs (substructures) 8.567 tiotropium 60831 DB01409 Anticholinergic Agents.Bronchodilator Agents.Cholinergic Antagonists.Muscarinic Antagonists.Parasympatholytics R03BB04 ACM3_HUMAN 8.567 trospium chloride 5596 DB00209 Analgesics.Parasympatholytics G04BD09 ACM1_HUMAN 8.567 Buscopan 3636 DB00747 Adjuvants.Adjuvants, Anesthesia.Antimuscarinics.Antispasmodics.Cholinergic Antagonists.Muscarinic Antagonists.Mydriatics A03BB01.A03BB03.A04AD01.N05CM05.S01FA02.S01FA03 ACM1_HUMAN 8.567 pizotifen 27400 Not Available Not Available Not Available Not Available 8.567 ketotifen 3827 DB00920 Anti-Allergic Agents.Antipruritics.Histamine H1 Antagonists R06AX17.S01GX08 PDE7A_HUMAN HRH1_HUMAN PDE7B_HUMAN 8.567 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN 8.567 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN 8.567 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN 8.567 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN 8.567 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN 8.567 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN 8.567 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.089 piperacillin 4834 DB00319 Anti-Bacterial Agents.Penicillins J01CA12 Not Available -0.089 cyproterone 3015 DB04839 Androgen Antagonists Not Available ANDR_HUMAN -0.089 eplerenone 150310 DB00700 Aldosterone Antagonists.Antihypertensive Agents C03DA04 MCR_HUMAN -0.089 carbenicillin indanyl sodium 2575 DB00415 Anti-Bacterial Agents.Penicillins J01CA01.J01CA02.J01CA06.J01CA14.J01CA15.S01AA19 Not Available -0.089 varenicline 170361 DB01273 Nicotinic Agonists N07BA03 ACHA4_HUMAN ACHA7_HUMAN -0.089 quetiapine 5002 DB01224 Antipsychotic Agents.Antipsychotics N05AH04 5HT2A_HUMAN 5HT2C_HUMAN DRD2_HUMAN 5HT2B_HUMAN 5HT1A_HUMAN DRD1_HUMAN ADA1B_HUMAN HRH1_HUMAN -0.089 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.089 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.089 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.089 DCF 4739 DB00552 Antibiotics.Antineoplastic Agents.Enzyme Inhibitors.Immunosuppressive Agents L01XX08 ADA_HUMAN -0.089 tolazamide 5503 DB00839 Hypoglycemic Agents A10BB05 IRK1_HUMAN -0.089 cilazapril 2751 DB01340 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA08 ANGT_HUMAN -0.089 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.089 estazolam 3261 DB01215 Anti-anxiety Agents.Anticonvulsants.GABA Modulators N05CD04 BZRP_HUMAN -0.089 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.089 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN -0.089 nitrazepam 4506 DB01595 Anti-anxiety Agents.Anticonvulsants.GABA Modulators.Hypnotics and Sedatives N05CD02.N05CD03 GBRA1_HUMAN # High scoring drugs (side-effects) 20.738 tiotropium 60831 DB01409 Anticholinergic Agents.Bronchodilator Agents.Cholinergic Antagonists.Muscarinic Antagonists.Parasympatholytics R03BB04 ACM3_HUMAN 20.325 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN 11.157 paroxetine 4691 DB00715 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB05 SC6A4_HUMAN SC6A2_HUMAN 5HT2A_HUMAN 9.464 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN 9.464 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN 9.051 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 9.051 topiramate 5514 DB00273 Anti-Obesity Agents.Anticonvulsants.Neuroprotective Agents N03AX11 GBRA1_HUMAN SCN1A_HUMAN CAH2_HUMAN CAH4_HUMAN GRIK1_HUMAN 0.296 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN 0.296 capecitabine 60953 DB01101 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Prodrugs L01BC06 TYSY_HUMAN DPYD_HUMAN 0.296 verapamil 2520 DB00661 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Calcium Channel Blockers.Calcium-channel blocking agents.Vasodilator Agents C08DA01 CCG1_HUMAN CACB2_HUMAN KCNH2_HUMAN CAC1S_HUMAN CAC1C_HUMAN CAC1I_HUMAN SCN5A_HUMAN CAH1_HUMAN IRK11_HUMAN CACB4_HUMAN CAC1G_HUMAN CAC1F_HUMAN CACB3_HUMAN CAC1D_HUMAN CACB1_HUMAN 0.296 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN 0.296 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN 0.296 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN 0.296 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN 0.296 naltrexone 4428 DB00704 Alcohol Antagonists.Anti-craving Agents.Depressants.Narcotic Antagonists.Opiate Antagonists N07BB04 OPRM_HUMAN TNFA_HUMAN OPRK_HUMAN OPRD_HUMAN 0.296 morphine 4253 DB00295 Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists D10AX30.G04BE07.N02AA01.N02AA04.N02AA09.N04BC07.R05DA01.R05DA05.S01XA06 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN 0.296 hydromorphone 3648 DB00327 Analgesics, Opioid.Narcotics N02AA03 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN 0.296 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN 0.296 hydralazine 3637 DB01275 Antihypertensive Agents.Vasodilator Agents C02DB01.C02DB02 AOC3_HUMAN P4HA1_HUMAN 0.296 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN 0.296 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN 0.296 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN 0.296 maprotiline 4011 DB00934 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Second-Generation N06AA21 HRH1_HUMAN SC6A2_HUMAN ADA1A_HUMAN AOFB_HUMAN 0.296 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN 0.296 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN 0.296 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN 0.296 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN 0.296 loperamide 3954 DB00836 Antidiarrheals A07DA03.A07DA05 CAC1A_HUMAN OPRM_HUMAN NMDE2_HUMAN NMDE3_HUMAN NMDE4_HUMAN NMDE1_HUMAN CALM_HUMAN COLI_HUMAN OPRD_HUMAN 0.296 chlorpromazine 2726 DB00477 Antiemetics.Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AA01 DRD2_HUMAN 5HT2A_HUMAN ALBU_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.119 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.119 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.119 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.119 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.119 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.119 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.119 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available -0.119 minoxidil 4201 DB00350 Antihypertensive Agents.Vasodilator Agents C02DC01.D11AX01 IRK1_HUMAN PGH1_HUMAN PLOD1_HUMAN -0.119 penciclovir 4725 DB00299 Antiviral Agents D06BB06.J05AB13 Not Available -0.119 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.119 Tadenan 12620 DB00632 Antiviral Agents.Dermatologicals D06BB11 Not Available -0.119 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -0.119 FTC 60877 DB00879 Anti-HIV Agents.Antiviral Agents J05AF09 Not Available -0.119 betahistine 2366 Not Available Not Available Not Available Not Available -0.119 amrinone 3698 DB01427 Calcium Channel Blockers.Cardiotonic Agents.Phosphodiesterase Inhibitors.Vasodilator Agents C01CE01 PDE4B_HUMAN TNFA_HUMAN PDE3A_HUMAN -0.119 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.119 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.119 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.119 gemcitabine 3461 DB00441 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents.Radiation-Sensitizing Agents L01BC05 RIR1_HUMAN KCY_HUMAN TYSY_HUMAN -0.119 oseltamivir 4603 DB00198 Antiviral Agents.Enzyme Inhibitors J05AH02 NEUR1_HUMAN -0.119 valacyclovir 5647 DB00577 Antiviral Agents.Prodrugs J05AB11 Not Available -0.119 ethylenediaminetetraacetic acid 6049 DB00974 Anticoagulants.Chelating Agents.Food Additives V03AB03 Not Available -0.119 acarbose 41774 DB00284 Enzyme Inhibitors.Hypoglycemic Agents A10BF01 MGA_HUMAN LYAG_HUMAN SUIS_HUMAN AMYP_HUMAN -0.119 miglitol 51577 DB00491 Anti-Bacterial Agents.Enzyme Inhibitors.Hypoglycemic Agents A10BF02 MGA_HUMAN -0.119 N-butyldeoxynojirimycin 51634 DB00419 Anti-HIV Agents.Enzyme Inhibitors A16AX06 CEGT_HUMAN -0.119 valganciclovir 64147 DB01610 Antiviral Agents Not Available Not Available -0.119 gadobutrol 72057 Not Available Not Available Not Available Not Available -0.119 famotidine 3325 DB00927 Anti-Ulcer Agents.Histamine H2 Antagonists A02BA03 HRH2_HUMAN -0.119 chlorpropamide 2727 DB00672 Hypoglycemic Agents.Sulfonylureas A10BB02 IRK1_HUMAN # Low scoring drugs (side-effects) -0.117 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.117 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.117 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.117 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.117 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.117 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.117 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.117 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.117 lactate 612 DB04398 Not Available Not Available Not Available -0.117 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.117 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.117 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.117 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.117 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.117 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.117 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.117 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.117 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.117 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.117 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.117 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.117 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.117 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.117 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.117 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.117 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available -0.117 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.117 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.117 fluorometholone 3384 DB00324 Anti-Allergic Agents.Anti-inflammatory Agents.Glucocorticoids C05AA06.D07AB06.D07XB04.D10AA01.S01BA07.S01CB05 PA24A_HUMAN CBG_HUMAN #### Component 35 (Correlation 0.397): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 1 saturated or aromatic nitrogen-containing ring size 8 (freq: 14) 0.008 O-C:C-O-[#1] (freq: 19) # Non null, positive weight on side effects 0.958 gastric.stasis (freq: 6) 0.25 drug.dependence (freq: 21) 0.07 back.stiffness (freq: 1) 0.07 cervical.adenitis (freq: 1) 0.07 obsessive.compulsive.disorder (freq: 1) 0.07 hypovolemic.shock (freq: 1) # High scoring drugs (substructures) 7.951 nalbuphine 4419 DB00844 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AF02 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN 7.951 naltrexone 4428 DB00704 Alcohol Antagonists.Anti-craving Agents.Depressants.Narcotic Antagonists.Opiate Antagonists N07BB04 OPRM_HUMAN TNFA_HUMAN OPRK_HUMAN OPRD_HUMAN 7.951 naloxone 4425 DB01183 Antinarcotic Agents.Depressants.Narcotic Antagonists.Opiate Antagonists V03AB15 OPRM_HUMAN ESR1_HUMAN CREB1_HUMAN OPRD_HUMAN 7.951 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN 7.951 morphine 4253 DB00295 Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists D10AX30.G04BE07.N02AA01.N02AA04.N02AA09.N04BC07.R05DA01.R05DA05.S01XA06 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN 7.951 hydromorphone 3648 DB00327 Analgesics, Opioid.Narcotics N02AA03 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN 7.895 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN 7.895 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN 7.895 gliclazide 3475 DB01120 Hypoglycemic Agents.Sulfonylureas A10BB09 IRK1_HUMAN ABCC8_HUMAN ALBU_HUMAN VEGFA_HUMAN 7.895 ramipril 5038 DB00178 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA05 ACET_HUMAN ACE_HUMAN 7.895 oxycodone 4635 DB00497 Analgesics, Opioid.Antitussives.Narcotics.Opiate Agonists N02AA05 OPRM_HUMAN OPRK_HUMAN OPRD_HUMAN 7.895 pentazocine 4736 DB00652 Adjuvants, Anesthesia.Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AD01 OPRM_HUMAN OPRK_HUMAN 7.895 ketorolac 3826 DB00465 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors M01AB15.S01BC05 PGH1_HUMAN PGH2_HUMAN 7.895 guanethidine 3518 DB01170 Adrenergic Agents.Antihypertensive Agents.Sympatholytics C02CC02.S01EX01 ADA1A_HUMAN ADA2C_HUMAN SC6A2_HUMAN ADA1D_HUMAN ADA2A_HUMAN ADA2B_HUMAN ADA1B_HUMAN -0.072 entacapone 4659568 DB00494 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX02 COMT_HUMAN -0.072 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available -0.072 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN -0.072 teniposide 5396 DB00444 Antineoplastic Agents.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors L01CB02 TOP2A_HUMAN -0.072 methyldopa 4138 DB00968 Adrenergic alpha-Agonists.Antihypertensive Agents.Sympatholytics C02AB01.C02AB02 ADA2A_HUMAN -0.072 etoposide 3310 DB00773 Antineoplastic Agents, Phytogenic.Nucleic Acid Synthesis Inhibitors L01CB01 TOP2A_HUMAN MP2K7_HUMAN -0.072 dobutamine 36811 DB00841 Adrenergic beta-Agonists.Cardiotonic Agents.Sympathomimetic.Sympathomimetics C01CA07 ADRB1_HUMAN -0.072 isoproterenol 3779 DB01064 Adrenergic beta-Agonists.Bronchodilator Agents.Cardiotonic Agents.Sympathomimetic.Sympathomimetics C01CA02.D08AX05 ADRB1_HUMAN ADRB2_HUMAN MK03_HUMAN P85A_HUMAN -0.072 apomorphine 2215 DB00714 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists G04BE07.N04BC07 DRD2_HUMAN DRD1_HUMAN DRD4_HUMAN DRD3_HUMAN DRD5_HUMAN D1IP_HUMAN -0.072 norepinephrine 951 DB00368 Adrenergic alpha-Agonists.Sympathomimetics.Vasoconstrictor Agents C01CA03.G02BA03.G03AC03 ADRB2_HUMAN ADRB3_HUMAN PH4H_HUMAN SC6A2_HUMAN ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN ADA2A_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADRB1_HUMAN -0.072 epinephrine 838 DB00668 Adrenergic Agonists.Adrenergic alpha-Agonists.Adrenergic beta-Agonists.Bronchodilator Agents.Mydriatics.Sympathomimetics.Vasoconstrictor Agents A01AD01.B02BC09.C01CA03.C01CA24.R01AA14.R03AA01.S01EA01 ADA1A_HUMAN ADRB1_HUMAN ADRB2_HUMAN PH4H_HUMAN -0.072 dopamine 681 DB00988 Cardiotonic Agents.Dopamine Agents.Sympathomimetic.Sympathomimetics C01CA04 DRD1_HUMAN DOPO_HUMAN ADRB1_HUMAN -0.072 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.128 Hexabrix 320 3742 Not Available Not Available Not Available Not Available -0.128 ioversol 3741 Not Available Not Available Not Available Not Available # High scoring drugs (side-effects) 15.295 morphine 4253 DB00295 Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists D10AX30.G04BE07.N02AA01.N02AA04.N02AA09.N04BC07.R05DA01.R05DA05.S01XA06 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN 13.206 hydromorphone 3648 DB00327 Analgesics, Opioid.Narcotics N02AA03 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN 13.206 oxycodone 4635 DB00497 Analgesics, Opioid.Antitussives.Narcotics.Opiate Agonists N02AA05 OPRM_HUMAN OPRK_HUMAN OPRD_HUMAN 13.206 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 13.206 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE 11.56 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN 6.14 naltrexone 4428 DB00704 Alcohol Antagonists.Anti-craving Agents.Depressants.Narcotic Antagonists.Opiate Antagonists N07BB04 OPRM_HUMAN TNFA_HUMAN OPRK_HUMAN OPRD_HUMAN 1.518 bupropion 444 DB01156 Antidepressive Agents.Antidepressive Agents, Second-Generation.Dopamine Uptake Inhibitors N07BA02 SC6A3_HUMAN SC6A2_HUMAN 1.518 tramadol 5523 DB00193 Analgesics.Analgesics, Opioid.Narcotics N02AX02 OPRM_HUMAN SC6A2_HUMAN 5HT2C_HUMAN OPRK_HUMAN SC6A4_HUMAN 1.518 nicotine 942 DB00184 Anti-craving Agents.Autonomic drugs.Central Nervous System Agents.Ganglionic Stimulants.Nicotinic Agonists A11HA01.C04AC01.C10AD02.N07BA01 ACHA2_HUMAN MGR2_HUMAN ACHB2_HUMAN ACHA7_HUMAN ACHA4_HUMAN MGR3_HUMAN ACH10_HUMAN ACHA9_HUMAN 1.518 methadone 4095 DB00333 Analgesics.Analgesics, Opioid.Antitussive Agents.Antitussives.Narcotics.Opiate Agonists N02AC52.N07BC02.R05DA06 NMD3A_HUMAN OPRM_HUMAN ACH10_HUMAN 1.518 citalopram 2771 DB00215 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB04.N06AB10 SC6A4_HUMAN 1.518 fluvoxamine 3404 DB00176 Anti-anxiety Agents.Antidepressive Agents.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB08 SC6A4_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN 1.518 paroxetine 4691 DB00715 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB05 SC6A4_HUMAN SC6A2_HUMAN 5HT2A_HUMAN 1.518 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN 1.518 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN 1.518 cidofovir 60613 DB00369 Anti-HIV Agents.Antineoplastic Agents.Antiviral Agents.Radiation-Sensitizing Agents J05AB12 Not Available 1.518 formoterol 3410 DB00983 Adrenergic beta-Agonists.Bronchodilator Agents.Sympathomimetic R03AC13 ADRB2_HUMAN 1.518 remifentanil 60815 DB00899 Analgesics, Opioid.Anesthetics, Intravenous.Hypnotics and Sedatives N01AH06 OPRM_HUMAN 1.518 pentazocine 4736 DB00652 Adjuvants, Anesthesia.Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AD01 OPRM_HUMAN OPRK_HUMAN 1.518 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN 1.518 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN 1.518 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.127 iopamidol 3734 Not Available Not Available Not Available Not Available -0.127 Hexabrix 320 3742 Not Available Not Available Not Available Not Available -0.127 sodium iothalamate 3737 Not Available Not Available Not Available Not Available -0.127 iothalamate 2140 DB00271 Contrast Media V08AA01.V08AA04 Not Available -0.127 penicillin G 2349 DB01053 Anti-Bacterial Agents.Penicillins J01CE01.J01CE02.J01CE10.S01AA14 Not Available -0.127 5-aminosalicylic acid 4075 DB00244 Anti-Inflammatory Agents, Non-Steroidal A07EC02 PGH1_HUMAN PGH2_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.128 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.128 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.128 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.128 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.128 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.128 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.128 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.128 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.128 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.128 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.128 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.128 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.128 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.128 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.128 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.128 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.128 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.128 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.128 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.128 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.128 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.128 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.128 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.128 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.128 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.128 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.128 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.128 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.128 oxazepam 4616 DB00842 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05BA04 GBRA1_HUMAN ALBU_HUMAN # Low scoring drugs (side-effects) -0.127 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.127 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.127 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.127 N-0437 57537 Not Available Not Available Not Available Not Available -0.127 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.127 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.127 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.127 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.127 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.127 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.127 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.127 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.127 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.127 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.127 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.127 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.127 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.127 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.127 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.127 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.127 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN -0.127 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN -0.127 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN -0.127 alpha-methyl-p-tyrosine 3125 DB00765 Enzyme Inhibitors Not Available TY3H_HUMAN -0.127 galactose 206 DB03989 Not Available Not Available Not Available -0.127 pyridostigmine 4991 DB00545 Antimyasthenics.Cholinesterase Inhibitors.Parasympathomimetics N07AA02 ACES_HUMAN -0.127 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.127 zanamivir 5721 DB00558 Antiviral Agents.Enzyme Inhibitors.Neuraminidase Inhibitors J05AH01 Not Available -0.127 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN #### Component 94 (Correlation 0.394): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 3 any ring size 5 (freq: 22) 0.008 >= 8 N (freq: 29) # Non null, positive weight on side effects 0.989 pituitary.adenomas (freq: 4) 0.05 Pneumocystis.carinii.infection (freq: 1) 0.05 sporotrichosis (freq: 1) 0.05 macroglossia (freq: 1) 0.05 K.deficiency (freq: 1) 0.048 penile.swelling (freq: 1) 0.048 spondylosis (freq: 1) 0.034 lung.abscess (freq: 1) 0.034 bladder.atony (freq: 1) 0.034 adrenal.disease (freq: 1) 0.034 pregnancy.induced.hypertension (freq: 1) 0.034 toxemia.of.pregnancy (freq: 1) 0.033 brain.tumor (freq: 1) 0.002 urinary.obstruction (freq: 4) # High scoring drugs (substructures) 6.314 bleomycin 72467 DB00290 Antibiotics, Antineoplastic.Antimetabolites L01DC01 DNL3_HUMAN DNL1_HUMAN 6.314 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN 6.314 buserelin 42615 Not Available Not Available Not Available Not Available 6.314 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 6.314 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available 6.314 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN 6.314 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available 6.314 vitamin B12 2891 DB00115 Antianemic Agents.Essential Vitamin.Vitamins (Vitamin B Complex) B03BA01.B03BB01 AMNLS_HUMAN TCO1_HUMAN MTRR_HUMAN TCO2_HUMAN MMAA_HUMAN MMAB_HUMAN CUBN_HUMAN MUTA_HUMAN MMAC_HUMAN 6.314 hydroxocobalamin 4479097 DB00200 Anti-anemic Agents.Hematinics.Nutritional Supplement.Vitamin B Complex B03BA03.V03AB33 MMAC_HUMAN TCO2_HUMAN MMAA_HUMAN AMNLS_HUMAN TCO1_HUMAN MUTA_HUMAN MTRR_HUMAN MMAB_HUMAN METH_HUMAN CUBN_HUMAN 6.269 verteporfin 5362420 DB00460 Antineoplastic Agents.Antineovascularisation Agents.Photosensitizing Agents S01LA01 Not Available 6.269 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN 6.269 olmesartan medoxomil 130881 DB00275 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA08 AGTR1_HUMAN 6.269 irbesartan 3749 DB01029 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA04 AGTR1_HUMAN ANGT_HUMAN JUN_HUMAN 6.269 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN 6.269 ergotamine 3251 DB00696 Adrenergic alpha-Agonists.Analgesics, Non-Narcotic.Sympatholytics.Vasoconstrictor Agents N02CA01.N02CA02 ADA1A_HUMAN 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN ADA2A_HUMAN DRD2_HUMAN ADA2B_HUMAN SC6A2_HUMAN 6.269 dihydroergotamine 3066 DB00320 Analgesics.Analgesics, Non-Narcotic.Anti-migraine Agents.Dopamine Agonists.Sympatholytics.Vasoconstrictor Agents N02CA01 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 6.269 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN 6.269 vinblastine 13342 DB00570 Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA01 TBB2_HUMAN JUN_HUMAN MDR1_HUMAN 6.269 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN 6.269 tiotropium 60831 DB01409 Anticholinergic Agents.Bronchodilator Agents.Cholinergic Antagonists.Muscarinic Antagonists.Parasympatholytics R03BB04 ACM3_HUMAN 6.269 teniposide 5396 DB00444 Antineoplastic Agents.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors L01CB02 TOP2A_HUMAN 6.269 amcinonide 2133 DB00288 Corticosteroids, topical D07AC11 GCR_HUMAN ANXA1_HUMAN -0.116 methotrexate 4112 DB00563 Abortifacient Agents.Abortifacient Agents, Nonsteroidal.Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Folic Acid Antagonists.Immunosuppressive Agents.Nucleic Acid Synthesis Inhibitors L01BA01.L04AX03 DYR_HUMAN ALBU_HUMAN -0.116 dipyridamole 3108 DB00975 Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Vasodilator Agents B01AC07.C01DX20 PDE10_HUMAN PDE5A_HUMAN MDR1_HUMAN PDE4A_HUMAN ADA_HUMAN -0.116 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.116 cefoperazone 2629 DB01329 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD12 ALBU_HUMAN -0.116 cefazolin 2617 DB01327 Anti-Bacterial Agents.Cephalosporins J01DB04 MRP4_HUMAN ALBU_HUMAN PON1_HUMAN -0.116 lanreotide 365716 Not Available Not Available Not Available Not Available -0.116 DDAVP 27991 DB00035 Antidiuretic Agents.Hemostatics.Renal Agents H01BA02 V1AR_HUMAN V1BR_HUMAN # High scoring drugs (side-effects) 17.566 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 14.681 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN 14.681 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN 14.681 buserelin 42615 Not Available Not Available Not Available Not Available 4.394 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN 1.915 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN 1.915 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN 1.443 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available 0.916 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN 0.913 teniposide 5396 DB00444 Antineoplastic Agents.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors L01CB02 TOP2A_HUMAN -0.049 THA 1935 DB00382 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06AA18.N06DA01 ACES_HUMAN -0.049 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.083 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN -0.083 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available -0.083 travoprost 5282226 DB00287 Antiglaucoma preparations and miotics.Antihypertensive Agents.Ophthalmologicals.Prostaglandin analogues S01EE04 PF2R_HUMAN -0.083 bimatoprost 5311027 DB00905 Antiglaucomic Agents.Antihypertensive Agents S01EE03 PF2R_HUMAN PE2R1_HUMAN PE2R3_HUMAN -0.083 brinzolamide 68844 DB01194 Antiglaucomic Agents.Carbonic Anhydrase Inhibitors.Ophthalmics S01EC04 CAH1_HUMAN CAH2_HUMAN -0.083 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN -0.083 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN -0.083 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.083 dihydroergotamine 3066 DB00320 Analgesics.Analgesics, Non-Narcotic.Anti-migraine Agents.Dopamine Agonists.Sympatholytics.Vasoconstrictor Agents N02CA01 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.083 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN -0.083 cromolyn 27686 DB01003 Anti-Asthmatic Agents A07EB01.R01AC01.R03BC01.S01GX01 KCMA1_HUMAN S100P_HUMAN -0.083 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN -0.083 bupropion 444 DB01156 Antidepressive Agents.Antidepressive Agents, Second-Generation.Dopamine Uptake Inhibitors N07BA02 SC6A3_HUMAN SC6A2_HUMAN -0.083 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.083 ibuprofen 3672 DB01050 Analgesics.Analgesics, Non-Narcotic.Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) C01EB16.G02CC01.M01AE01.M01AE14.M02AA13 PGH1_HUMAN PGH2_HUMAN ALBU_HUMAN -0.083 paroxetine 4691 DB00715 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB05 SC6A4_HUMAN SC6A2_HUMAN 5HT2A_HUMAN -0.083 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.161 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.161 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.161 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.161 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.161 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.161 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.161 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.161 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available -0.161 minoxidil 4201 DB00350 Antihypertensive Agents.Vasodilator Agents C02DC01.D11AX01 IRK1_HUMAN PGH1_HUMAN PLOD1_HUMAN -0.161 penciclovir 4725 DB00299 Antiviral Agents D06BB06.J05AB13 Not Available -0.161 pentoxifylline 4740 DB00806 Free Radical Scavengers.Hematologic Agents.Hemorrheologic Agents.Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Radiation-Protective Agents.Vasodilator Agents C04AD03 PDE4B_HUMAN PDE4A_HUMAN 5NTD_HUMAN PDE5A_HUMAN -0.161 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.161 Tadenan 12620 DB00632 Antiviral Agents.Dermatologicals D06BB11 Not Available -0.161 choline theophyllinate 20585 DB01303 Bronchodilator Agents R03DA02 Not Available -0.161 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -0.161 FTC 60877 DB00879 Anti-HIV Agents.Antiviral Agents J05AF09 Not Available -0.161 betahistine 2366 Not Available Not Available Not Available Not Available -0.161 amrinone 3698 DB01427 Calcium Channel Blockers.Cardiotonic Agents.Phosphodiesterase Inhibitors.Vasodilator Agents C01CE01 PDE4B_HUMAN TNFA_HUMAN PDE3A_HUMAN -0.161 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.161 thymidine 1134 DB01265 Antiviral Agents.Reverse Transcriptase Inhibitors J05AF11 Not Available -0.161 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.161 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.161 gemcitabine 3461 DB00441 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents.Radiation-Sensitizing Agents L01BC05 RIR1_HUMAN KCY_HUMAN TYSY_HUMAN -0.161 oseltamivir 4603 DB00198 Antiviral Agents.Enzyme Inhibitors J05AH02 NEUR1_HUMAN -0.161 stavudine 5155 DB00649 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF04 Not Available -0.161 valacyclovir 5647 DB00577 Antiviral Agents.Prodrugs J05AB11 Not Available -0.161 ethylenediaminetetraacetic acid 6049 DB00974 Anticoagulants.Chelating Agents.Food Additives V03AB03 Not Available -0.161 trifluorothymidine 6256 DB00432 Antimetabolites.Antiviral Agents S01AD02 TYSY_HUMAN -0.161 dexrazoxane 30623 DB00380 Antineoplastic Agents.Cardiovascular Agents.Chelating Agents.Immunosuppressive Agents V03AF02 TOP2A_HUMAN # Low scoring drugs (side-effects) -0.083 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.083 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.083 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.083 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.083 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.083 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.083 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.083 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.083 lactate 612 DB04398 Not Available Not Available Not Available -0.083 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.083 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.083 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.083 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.083 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.083 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.083 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.083 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.083 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.083 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.083 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.083 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.083 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.083 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.083 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.083 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.083 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.083 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available -0.083 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.083 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN #### Component 92 (Correlation 0.375): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 Oc1ccc(O)cc1 (freq: 14) 0.008 OC1CCC(O)CC1 (freq: 20) # Non null, positive weight on side effects 0.5 ulcerative.proctitis (freq: 1) 0.5 Kaposi.Sarcoma (freq: 1) 0.5 depressive.reaction (freq: 1) 0.5 bulimia (freq: 1) # High scoring drugs (substructures) 7.949 N-trifluoroacetyladriamycin-14-valerate 41744 DB00385 Antineoplastic Agents L01DB09 TOP2A_HUMAN 7.949 idarubicin 3685 DB01177 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB06 TOP2A_HUMAN 7.949 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN 7.949 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN 7.949 metipranolol 31477 DB01214 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents.Sympatholytics S01ED04 ADRB1_HUMAN ADRB2_HUMAN 7.949 troglitazone 5591 DB00197 Antineoplastic Agents.Fibrinolytic Agents.Hypoglycemic Agents.Platelet Aggregation Inhibitors.Vasodilator Agents A10BG01 PPARG_HUMAN ACSL4_HUMAN PAI1_HUMAN S29A1_HUMAN 7.949 mitoxantrone 4212 DB01204 Analgesics.Antineoplastic Agents L01DB07 TOP2A_HUMAN ABCG2_HUMAN 7.949 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN 7.949 thyroxine 853 DB00509 Antihyperlipidemics C10AX01.H03AA01 Not Available 7.949 cromolyn 27686 DB01003 Anti-Asthmatic Agents A07EB01.R01AC01.R03BC01.S01GX01 KCMA1_HUMAN S100P_HUMAN 7.949 midodrine 4195 DB00211 Adrenergic alpha-Agonists.Sympathomimetics.Vasoconstrictor Agents C01CA17 ADA1A_HUMAN ADA1B_HUMAN 7.949 Alba 7638 DB00600 Dermatologicals D11AX13 Not Available 7.949 paroxetine 4691 DB00715 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB05 SC6A4_HUMAN SC6A2_HUMAN 5HT2A_HUMAN 7.949 flecainide 3355 DB01195 Anti-Arrhythmia Agents.Antiarrhythmic Agents C01BC04 SCN5A_HUMAN -0.074 streptomycin 5297 DB01082 Aminoglycosides.Anti-Bacterial Agents.Protein Synthesis Inhibitors A07AA04.J01GA01.S01AA15 Not Available -0.074 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN -0.074 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN -0.074 nalbuphine 4419 DB00844 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AF02 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.074 neomycin 504578 DB00994 Anti-Bacterial Agents.Antibiotics A01AB08.A07AA01.B05CA09.D06AX04.D09AA01.J01GB05.R02AB01.S01AA03.S01AA07.S02AA07.S03AA01 Not Available -0.074 spectinomycin 2021 DB00919 Anti-Bacterial Agents J01XX04 Not Available -0.128 bleomycin 72467 DB00290 Antibiotics, Antineoplastic.Antimetabolites L01DC01 DNL3_HUMAN DNL1_HUMAN -0.128 verteporfin 5362420 DB00460 Antineoplastic Agents.Antineovascularisation Agents.Photosensitizing Agents S01LA01 Not Available -0.128 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.128 imiquimod 57469 DB00724 Adjuvants, Immunologic.Antineoplastic Agents.Antiviral Agents.Interferon Inducers D06BB10 TLR7_HUMAN -0.128 azathioprine 2265 DB00993 Antimetabolites.Antimetabolites, Antineoplastic.Antirheumatic Agents.Immunosuppressive Agents L04AX01 AMPD3_HUMAN HPRT_HUMAN PUR1_HUMAN IMDH1_HUMAN IMDH2_HUMAN GUAA_HUMAN GMPR1_HUMAN GMPR2_HUMAN PUR8_HUMAN B1AQM5_HUMAN AMPD1_HUMAN AMPD2_HUMAN -0.128 telmisartan 65999 DB00966 Angiotensin II Type 1 Receptor Blockers.Angiotensin-converting Enzyme Inhibitors C09CA07 AGTR1_HUMAN -0.128 nelarabine 96312 DB01280 Antineoplastic Agents L01BB07 Not Available -0.128 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.128 amsacrine 2179 DB00276 Antineoplastic Agents.Intercalating Agents L01XX01 TOP2A_HUMAN KCNH2_HUMAN # High scoring drugs (side-effects) 29.732 paroxetine 4691 DB00715 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB05 SC6A4_HUMAN SC6A2_HUMAN 5HT2A_HUMAN 29.732 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN -0.067 imiquimod 57469 DB00724 Adjuvants, Immunologic.Antineoplastic Agents.Antiviral Agents.Interferon Inducers D06BB10 TLR7_HUMAN -0.067 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.067 nitric oxide 145068 DB00435 Bronchodilator Agents.Endothelium-Dependent Relaxing Factors.Free Radical Scavengers R07AX01 ANPRA_HUMAN -0.067 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available -0.067 dasatinib 3062316 DB01254 Protein Kinase Inhibitors L01XE06 STA5B_HUMAN ABL1_HUMAN ABL2_HUMAN SRC_HUMAN FYN_HUMAN LCK_HUMAN YES_HUMAN KIT_HUMAN PGFRB_HUMAN EPHA2_HUMAN -0.067 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN -0.067 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.067 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN -0.067 retinoic acid 5538 DB00755 Antineoplastic Agents.Cell Stimulants and Proliferants.Keratolytic Agents D10AD01.D10AD04.D10AD51.D10BA01.L01XX14.L01XX22 RARG1_HUMAN RXRB_HUMAN AL1A1_HUMAN RARG2_HUMAN RAI3_HUMAN RXRG_HUMAN DAX1_HUMAN AL1A2_HUMAN TIG1_HUMAN -0.067 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN -0.067 capecitabine 60953 DB01101 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Prodrugs L01BC06 TYSY_HUMAN DPYD_HUMAN -0.067 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN -0.067 delavirdine 5625 DB00705 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG02 Not Available -0.067 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN -0.067 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN -0.067 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.067 fluvoxamine 3404 DB00176 Anti-anxiety Agents.Antidepressive Agents.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB08 SC6A4_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN -0.067 acamprosate 71158 DB00659 Alcohol Deterrents N07BB03 NMD3A_HUMAN MGR5_HUMAN MGR1_HUMAN MGR2_HUMAN MGR3_HUMAN -0.067 selegiline 5195 DB01037 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopaminergics.Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD01 AOFB_HUMAN -0.067 paricalcitol 5281104 DB00910 Not Available A11CC07 VDR_HUMAN -0.067 quetiapine 5002 DB01224 Antipsychotic Agents.Antipsychotics N05AH04 5HT2A_HUMAN 5HT2C_HUMAN DRD2_HUMAN 5HT2B_HUMAN 5HT1A_HUMAN DRD1_HUMAN ADA1B_HUMAN HRH1_HUMAN -0.067 sumatriptan 5358 DB00669 Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC01 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT2B_HUMAN -0.067 gemifloxacin 72938 DB01155 Anti-Bacterial Agents J01MA15 Not Available -0.067 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.067 imatinib 5291 DB00619 Antineoplastic Agents.Protein Kinase Inhibitors L01XE01 ABCG2_HUMAN PGFRB_HUMAN ABL1_HUMAN KIT_HUMAN O43519_HUMAN NTRK1_HUMAN CSF1R_HUMAN MDR1_HUMAN PGFRA_HUMAN DDR1_HUMAN -0.067 ursodeoxycholic acid 5645 DB01586 Cholagogues and Choleretics A05AA02 AK1C2_HUMAN -0.067 mitoxantrone 4212 DB01204 Analgesics.Antineoplastic Agents L01DB07 TOP2A_HUMAN ABCG2_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.128 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.128 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.128 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.128 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.128 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.128 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.128 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.128 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available -0.128 minoxidil 4201 DB00350 Antihypertensive Agents.Vasodilator Agents C02DC01.D11AX01 IRK1_HUMAN PGH1_HUMAN PLOD1_HUMAN -0.128 penciclovir 4725 DB00299 Antiviral Agents D06BB06.J05AB13 Not Available -0.128 pentoxifylline 4740 DB00806 Free Radical Scavengers.Hematologic Agents.Hemorrheologic Agents.Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Radiation-Protective Agents.Vasodilator Agents C04AD03 PDE4B_HUMAN PDE4A_HUMAN 5NTD_HUMAN PDE5A_HUMAN -0.128 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.128 Tadenan 12620 DB00632 Antiviral Agents.Dermatologicals D06BB11 Not Available -0.128 choline theophyllinate 20585 DB01303 Bronchodilator Agents R03DA02 Not Available -0.128 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -0.128 FTC 60877 DB00879 Anti-HIV Agents.Antiviral Agents J05AF09 Not Available -0.128 betahistine 2366 Not Available Not Available Not Available Not Available -0.128 amrinone 3698 DB01427 Calcium Channel Blockers.Cardiotonic Agents.Phosphodiesterase Inhibitors.Vasodilator Agents C01CE01 PDE4B_HUMAN TNFA_HUMAN PDE3A_HUMAN -0.128 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.128 thymidine 1134 DB01265 Antiviral Agents.Reverse Transcriptase Inhibitors J05AF11 Not Available -0.128 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.128 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.128 gemcitabine 3461 DB00441 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents.Radiation-Sensitizing Agents L01BC05 RIR1_HUMAN KCY_HUMAN TYSY_HUMAN -0.128 oseltamivir 4603 DB00198 Antiviral Agents.Enzyme Inhibitors J05AH02 NEUR1_HUMAN -0.128 stavudine 5155 DB00649 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF04 Not Available -0.128 valacyclovir 5647 DB00577 Antiviral Agents.Prodrugs J05AB11 Not Available -0.128 ethylenediaminetetraacetic acid 6049 DB00974 Anticoagulants.Chelating Agents.Food Additives V03AB03 Not Available -0.128 trifluorothymidine 6256 DB00432 Antimetabolites.Antiviral Agents S01AD02 TYSY_HUMAN -0.128 dexrazoxane 30623 DB00380 Antineoplastic Agents.Cardiovascular Agents.Chelating Agents.Immunosuppressive Agents V03AF02 TOP2A_HUMAN # Low scoring drugs (side-effects) -0.067 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.067 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.067 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.067 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.067 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.067 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.067 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.067 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.067 lactate 612 DB04398 Not Available Not Available Not Available -0.067 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.067 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.067 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.067 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.067 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.067 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.067 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.067 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.067 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.067 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.067 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.067 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.067 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.067 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.067 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.067 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.067 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.067 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available -0.067 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.067 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN #### Component 10 (Correlation 0.37): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 Nc1cc(N)ccc1 (freq: 14) 0.008 NC1CC(N)CCC1 (freq: 24) # Non null, positive weight on side effects 0.965 dysphasia (freq: 13) 0.14 night.cramps (freq: 1) 0.14 wrist.pain (freq: 1) 0.14 dacryocystitis (freq: 1) 0.104 myasthenia.gravis (freq: 15) # High scoring drugs (substructures) 7.944 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN 7.944 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available 7.944 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available 7.944 lodoxamide 44564 Not Available Not Available Not Available Not Available 7.944 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN 7.944 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN 7.944 moxifloxacin 4259 DB00218 Anti-Bacterial Agents.Anti-Infective Agents.Quinolones J01MA14.S01AX22 TOP2A_HUMAN 7.944 iothalamate 2140 DB00271 Contrast Media V08AA01.V08AA04 Not Available 7.944 tizanidine 5487 DB00697 Adrenergic alpha-Agonists.Analgesics.Anticonvulsants.Muscle Relaxants.Muscle Relaxants, Central.Parasympatholytics.Skeletal Muscle Relaxants M03BX02 ADA2A_HUMAN 7.944 imatinib 5291 DB00619 Antineoplastic Agents.Protein Kinase Inhibitors L01XE01 ABCG2_HUMAN PGFRB_HUMAN ABL1_HUMAN KIT_HUMAN O43519_HUMAN NTRK1_HUMAN CSF1R_HUMAN MDR1_HUMAN PGFRA_HUMAN DDR1_HUMAN 7.944 norfloxacin 4539 DB01059 Anti-Bacterial Agents.Anti-Infectives.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA06.S01AX12 TOP2A_HUMAN 7.944 lomefloxacin 3948 DB00978 Anti-Infective Agents.Anti-Infective Agents, Urinary.Antitubercular Agents.Photosensitizing Agents J01MA07.S01AX17 TOP2A_HUMAN 7.944 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN 7.944 brimonidine 2435 DB00484 Adrenergic alpha-Agonists.Antihypertensive Agents.EENT Drugs S01EA05 ADA2A_HUMAN ADA2B_HUMAN ADA2C_HUMAN -0.079 vinblastine 13342 DB00570 Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA01 TBB2_HUMAN JUN_HUMAN MDR1_HUMAN -0.079 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.079 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN -0.079 tobramycin 5496 DB00684 Aminoglycosides.Anti-Bacterial Agents J01GB01.S01AA12 Not Available -0.079 streptomycin 5297 DB01082 Aminoglycosides.Anti-Bacterial Agents.Protein Synthesis Inhibitors A07AA04.J01GA01.S01AA15 Not Available -0.079 paromomycin 4689 DB01421 Amebicides.Anti-Bacterial Agents.Antibacterial Agents A07AA06 Not Available -0.079 gentamicin 3467 DB00798 Anti-Bacterial Agents.Protein Synthesis Inhibitors D06AX07.J01GB03.S01AA11.S02AA14.S03AA06 LRP2_HUMAN -0.079 amikacin 2142 DB00479 Aminoglycosides.Anti-Bacterial Agents D06AX12.J01GB06.S01AA21 Not Available -0.079 spectinomycin 2021 DB00919 Anti-Bacterial Agents J01XX04 Not Available -0.079 kanamycin 815 DB01172 Anti-Bacterial Agents.Protein Synthesis Inhibitors A07AA08.J01GB04.S01AA24 Not Available -0.128 polythiazide 4870 DB01324 Antihypertensive Agents.Diuretics.Sodium Chloride Symporter Inhibitors C03AA05 S12A3_HUMAN -0.128 methyclothiazide 4121 DB00232 Diuretics.Diuretics, Thiazide.Sodium Chloride Symporter Inhibitors C03AA08 S12A1_HUMAN AT1A1_HUMAN CAH4_HUMAN KCMA1_HUMAN CAH2_HUMAN CAH1_HUMAN -0.128 hydroflumethiazide 3647 DB00774 Antihypertensive Agents.Diuretics.Diuretics, Thiazide.Sodium Chloride Symporter Inhibitors C03AA02 S12A1_HUMAN AT1A1_HUMAN CAH4_HUMAN KCMA1_HUMAN CAH2_HUMAN CAH1_HUMAN -0.128 hydrochlorothiazide 3639 DB00999 Antihypertensive Agents.Diuretics.Sodium Chloride Symporter Inhibitors C03AA03 S12A3_HUMAN CAH1_HUMAN CAH2_HUMAN CAH4_HUMAN KCMA1_HUMAN -0.128 chlorothiazide 2720 DB00880 Antihypertensive Agents.Diuretics.Diuretics, Thiazide.Sodium Chloride Symporter Inhibitors C03AA03.C03AA04 S12A3_HUMAN CAH1_HUMAN CAH2_HUMAN CAH4_HUMAN KCMA1_HUMAN # High scoring drugs (side-effects) 17.039 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN 8.684 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN 8.684 norfloxacin 4539 DB01059 Anti-Bacterial Agents.Anti-Infectives.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA06.S01AX12 TOP2A_HUMAN 8.684 lomefloxacin 3948 DB00978 Anti-Infective Agents.Anti-Infective Agents, Urinary.Antitubercular Agents.Photosensitizing Agents J01MA07.S01AX17 TOP2A_HUMAN 7.881 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available 7.881 sertraline 5203 DB01104 Antidepressants.Antidepressive Agents.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB06 SC6A4_HUMAN CP3A3_HUMAN 5HT1A_HUMAN 7.881 temozolomide 5394 DB00853 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AX03 Not Available 7.881 oxaliplatin 4609 DB00526 Antineoplastic Agents L01XA03 Not Available 7.881 capecitabine 60953 DB01101 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Prodrugs L01BC06 TYSY_HUMAN DPYD_HUMAN 7.881 donepezil 3152 DB00843 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA02 ACES_HUMAN 5HT2A_HUMAN 7.881 sumatriptan 5358 DB00669 Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC01 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT2B_HUMAN 7.881 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN 7.881 ioversol 3741 Not Available Not Available Not Available Not Available 4.032 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN 0.658 cefoxitin 2637 DB01331 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DC01 Not Available 0.658 D-penicillamine 4727 DB00859 Antidotes.Antirheumatic Agents.Chelating Agents M01CC01 CASP1_HUMAN KV3G_HUMAN 0.658 busulfan 2478 DB01008 Alkylating Agents.Antineoplastic Agents.Antineoplastic Agents, Alkylating.Immunosuppressive Agents.Myeloablative Agonists L01AB01 Not Available 0.658 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN 0.658 gentamicin 3467 DB00798 Anti-Bacterial Agents.Protein Synthesis Inhibitors D06AX07.J01GB03.S01AA11.S02AA14.S03AA06 LRP2_HUMAN 0.658 timolol 5478 DB00373 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents C07AA06.S01ED01 ADRB1_HUMAN ADRB2_HUMAN 0.658 Ets 3154 DB00869 Antihypertensive Agents.Carbonic Anhydrase Inhibitors S01EC03 CAH2_HUMAN 0.658 betaxolol 2369 DB00195 Adrenergic beta-Antagonists.Antihypertensive Agents.EENT Drugs.Sympatholytics C07AB05.S01ED02 ADRB1_HUMAN 0.658 telithromycin 3002190 DB00976 Anti-Bacterial Agents.Ketolides J01FA15 CP3A3_HUMAN 0.658 levobunolol 3914 DB01210 Adrenergic beta-Antagonists.EENT Drugs.Sympatholytics S01ED03 ADRB1_HUMAN ADRB2_HUMAN 0.658 lithium 28112 DB01356 Not Available D11AX04.N05AN01 IMPA2_HUMAN IMPA1_HUMAN CTNB1_HUMAN GSK3B_HUMAN INPP_HUMAN -0.145 trifluoperazine 5566 DB00831 Antiemetics.Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AB06 DRD2_HUMAN ADA1A_HUMAN ATP4A_HUMAN D1IP_HUMAN -0.145 chlorpromazine 2726 DB00477 Antiemetics.Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AA01 DRD2_HUMAN 5HT2A_HUMAN ALBU_HUMAN -0.145 prochlorperazine 4917 DB00433 Antiemetics.Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AB04 DRD2_HUMAN 5HT2A_HUMAN HRH1_HUMAN DRD1_HUMAN -0.145 pipotiazine 62867 DB01621 Antipsychotic Agents Not Available Not Available # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.128 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN -0.128 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.128 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.128 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.128 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.128 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.128 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.128 chlordiazepoxide 2712 DB00475 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA02 GBRA1_HUMAN -0.128 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.128 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.128 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.128 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.128 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.128 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.128 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.128 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.128 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.128 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.128 estazolam 3261 DB01215 Anti-anxiety Agents.Anticonvulsants.GABA Modulators N05CD04 BZRP_HUMAN -0.128 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.128 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.128 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.128 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.128 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.128 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.128 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.128 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.128 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.128 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN # Low scoring drugs (side-effects) -0.145 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.145 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN -0.145 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.145 bicarbonate 767 DB01390 Antidiarrheals Not Available Not Available -0.145 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.145 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.145 N-0437 57537 Not Available Not Available Not Available Not Available -0.145 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.145 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.145 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.145 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.145 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.145 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.145 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.145 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.145 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.145 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.145 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.145 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.145 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.145 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.145 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.145 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.145 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.145 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.145 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.145 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN -0.145 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.145 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN #### Component 89 (Correlation 0.364): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 O-C:C:N (freq: 8) 0.004 O-C:C-N (freq: 23) 0.004 O-C-C=N (freq: 23) # Non null, positive weight on side effects 0.84 Acute.Bronchitis (freq: 7) 0.529 metabolic.encephalopathy (freq: 2) 0.119 hydrocephalus (freq: 9) # High scoring drugs (substructures) 10.531 pantoprazole 4679 DB00213 Anti-Ulcer Agents.Proton-pump Inhibitors A02BC02 AT1A1_HUMAN AT12A_HUMAN ATP4A_HUMAN 10.531 oxaprozin 4614 DB00991 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AE12 PGH2_HUMAN 10.531 bosentan 104865 DB00559 Antihypertensive Agents C02KX01 EDNRB_HUMAN EDNRA_HUMAN ABCBB_HUMAN 10.531 Mn-DPDP 3086672 Not Available Not Available Not Available Not Available 10.531 nelarabine 96312 DB01280 Antineoplastic Agents L01BB07 Not Available 10.531 pirbuterol 4845 DB01291 Adrenergic beta-Agonists.Bronchodilator Agents.Cardiotonic Agents R03AC08.R03CC07 ADRB2_HUMAN 10.531 pyridostigmine 4991 DB00545 Antimyasthenics.Cholinesterase Inhibitors.Parasympathomimetics N07AA02 ACES_HUMAN 10.531 timolol 5478 DB00373 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents C07AA06.S01ED01 ADRB1_HUMAN ADRB2_HUMAN -0.046 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.071 cinoxacin 2762 DB00827 Anti-Infective Agents J01MB06 Not Available -0.071 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available -0.071 olmesartan medoxomil 130881 DB00275 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA08 AGTR1_HUMAN -0.071 losartan 3961 DB00678 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Anti-Arrhythmia Agents.Antiarrhythmic Agents.Antihypertensive Agents C09CA01 AGTR1_HUMAN -0.071 chlorzoxazone 2733 DB00356 Muscle Relaxants, Central M03BB03 KCMA1_HUMAN -0.071 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available -0.071 formoterol 3410 DB00983 Adrenergic beta-Agonists.Bronchodilator Agents.Sympathomimetic R03AC13 ADRB2_HUMAN -0.071 dantrolene 2951 DB01219 Muscle Relaxants, Central M03CA01 RYR1_HUMAN ALBU_HUMAN -0.071 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.071 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN -0.071 amsacrine 2179 DB00276 Antineoplastic Agents.Intercalating Agents L01XX01 TOP2A_HUMAN KCNH2_HUMAN -0.071 bleomycin 72467 DB00290 Antibiotics, Antineoplastic.Antimetabolites L01DC01 DNL3_HUMAN DNL1_HUMAN -0.071 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available -0.071 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN -0.071 moxifloxacin 4259 DB00218 Anti-Bacterial Agents.Anti-Infective Agents.Quinolones J01MA14.S01AX22 TOP2A_HUMAN -0.071 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN -0.071 bumetanide 2471 DB00887 Diuretics.Diuretics, Sulfamyl.Sodium Potassium Chloride Symporter Inhibitors C03CA02 S12A1_HUMAN CFTR_HUMAN S12A2_HUMAN S12A4_HUMAN S12A5_HUMAN -0.071 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.071 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.071 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN # High scoring drugs (side-effects) 12.235 nelarabine 96312 DB01280 Antineoplastic Agents L01BB07 Not Available 11.044 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN 10.574 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 10.574 bosentan 104865 DB00559 Antihypertensive Agents C02KX01 EDNRB_HUMAN EDNRA_HUMAN ABCBB_HUMAN 9.382 salmeterol 5152 DB00938 Adrenergic beta-Agonists.Bronchodilator Agents.Sympathomimetic R03AC12 ADRB2_HUMAN 9.382 budesonide 2462 DB01222 Anti-inflammatory Agents.Bronchodilator Agents.Corticosteroids.Glucocorticoids A07EA06.D07AC09.R01AD05.R03BA02 GCR_HUMAN 9.382 montelukast 5311297 DB00471 Anti-Asthmatic Agents.Antiarrhythmic Agents.Leukotriene Antagonists R03DC03 CLTR1_HUMAN LOX5_HUMAN 9.382 pimecrolimus 6447131 DB00337 Anti-Inflammatory Agents, Non-Steroidal.Dermatologic Agents.Enzyme Inhibitors.Immunosuppressive Agents D11AX15 CANB1_HUMAN FKB1A_HUMAN 9.382 pyridostigmine 4991 DB00545 Antimyasthenics.Cholinesterase Inhibitors.Parasympathomimetics N07AA02 ACES_HUMAN 1.079 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN 1.079 fluoxetine 3386 DB00472 Antidepressants, Second-Generation.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB03 SC6A4_HUMAN 1.079 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN 1.079 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN 1.079 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN 1.079 BCNU 2578 DB00262 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AD01 GSHR_HUMAN -0.112 allopurinol 83786 DB00437 Antimetabolites.Enzyme Inhibitors.Enzyme Inhibitors Antimetabolites.Free Radical Scavengers.Gout Suppressants M04AA01 XDH_HUMAN -0.112 celecoxib 2662 DB00482 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors L01XX33.M01AH01 PGH2_HUMAN PDPK1_HUMAN -0.112 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN -0.112 vardenafil 110634 DB00862 Anti-Impotence Agents.Phosphodiesterase Inhibitors.Vasoconstrictor Agents G04BE09 PDE5A_HUMAN -0.112 D-penicillamine 4727 DB00859 Antidotes.Antirheumatic Agents.Chelating Agents M01CC01 CASP1_HUMAN KV3G_HUMAN -0.112 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN -0.112 lanreotide 365716 Not Available Not Available Not Available Not Available -0.112 retinoic acid 5538 DB00755 Antineoplastic Agents.Cell Stimulants and Proliferants.Keratolytic Agents D10AD01.D10AD04.D10AD51.D10BA01.L01XX14.L01XX22 RARG1_HUMAN RXRB_HUMAN AL1A1_HUMAN RARG2_HUMAN RAI3_HUMAN RXRG_HUMAN DAX1_HUMAN AL1A2_HUMAN TIG1_HUMAN -0.112 lansoprazole 3883 DB00448 Anti-Infective Agents.Anti-Infectives.Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC03 ATP4A_HUMAN -0.112 rabeprazole 5029 DB01129 Anti-Ulcer Agents.Enzyme Inhibitors A02BC04 ATP4B_HUMAN ATP4A_HUMAN -0.112 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN -0.112 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN -0.112 desferrioxamine 2973 DB00746 Chelating agent.Iron Chelating Agents.Siderophores V03AC01 Not Available -0.112 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.097 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.097 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.097 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.097 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.097 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.097 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.097 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.097 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available -0.097 minoxidil 4201 DB00350 Antihypertensive Agents.Vasodilator Agents C02DC01.D11AX01 IRK1_HUMAN PGH1_HUMAN PLOD1_HUMAN -0.097 penciclovir 4725 DB00299 Antiviral Agents D06BB06.J05AB13 Not Available -0.097 pentoxifylline 4740 DB00806 Free Radical Scavengers.Hematologic Agents.Hemorrheologic Agents.Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Radiation-Protective Agents.Vasodilator Agents C04AD03 PDE4B_HUMAN PDE4A_HUMAN 5NTD_HUMAN PDE5A_HUMAN -0.097 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.097 Tadenan 12620 DB00632 Antiviral Agents.Dermatologicals D06BB11 Not Available -0.097 choline theophyllinate 20585 DB01303 Bronchodilator Agents R03DA02 Not Available -0.097 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -0.097 FTC 60877 DB00879 Anti-HIV Agents.Antiviral Agents J05AF09 Not Available -0.097 betahistine 2366 Not Available Not Available Not Available Not Available -0.097 amrinone 3698 DB01427 Calcium Channel Blockers.Cardiotonic Agents.Phosphodiesterase Inhibitors.Vasodilator Agents C01CE01 PDE4B_HUMAN TNFA_HUMAN PDE3A_HUMAN -0.097 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.097 thymidine 1134 DB01265 Antiviral Agents.Reverse Transcriptase Inhibitors J05AF11 Not Available -0.097 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.097 dipyridamole 3108 DB00975 Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Vasodilator Agents B01AC07.C01DX20 PDE10_HUMAN PDE5A_HUMAN MDR1_HUMAN PDE4A_HUMAN ADA_HUMAN -0.097 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.097 gemcitabine 3461 DB00441 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents.Radiation-Sensitizing Agents L01BC05 RIR1_HUMAN KCY_HUMAN TYSY_HUMAN -0.097 oseltamivir 4603 DB00198 Antiviral Agents.Enzyme Inhibitors J05AH02 NEUR1_HUMAN -0.097 stavudine 5155 DB00649 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF04 Not Available -0.097 valacyclovir 5647 DB00577 Antiviral Agents.Prodrugs J05AB11 Not Available -0.097 ethylenediaminetetraacetic acid 6049 DB00974 Anticoagulants.Chelating Agents.Food Additives V03AB03 Not Available -0.097 trifluorothymidine 6256 DB00432 Antimetabolites.Antiviral Agents S01AD02 TYSY_HUMAN # Low scoring drugs (side-effects) -0.112 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.112 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.112 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.112 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.112 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.112 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.112 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.112 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.112 lactate 612 DB04398 Not Available Not Available Not Available -0.112 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.112 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.112 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.112 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.112 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.112 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.112 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.112 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.112 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.112 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.112 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.112 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.112 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.112 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.112 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.112 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.112 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.112 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available -0.112 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.112 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN #### Component 65 (Correlation 0.355): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 1 any ring size 7 (freq: 68) 0.008 >= 1 unsaturated non-aromatic carbon-only ring size 7 (freq: 4) # Non null, positive weight on side effects 0.944 testicular.swelling (freq: 12) 0.241 paralytic.ileus (freq: 37) 0.203 hairy.tongue (freq: 6) 0.101 adenitis (freq: 9) # High scoring drugs (substructures) 3.589 cyproterone 3015 DB04839 Androgen Antagonists Not Available ANDR_HUMAN 3.589 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN 3.589 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN 3.589 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN 3.47 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available 3.47 eplerenone 150310 DB00700 Aldosterone Antagonists.Antihypertensive Agents C03DA04 MCR_HUMAN 3.47 tiotropium 60831 DB01409 Anticholinergic Agents.Bronchodilator Agents.Cholinergic Antagonists.Muscarinic Antagonists.Parasympatholytics R03BB04 ACM3_HUMAN 3.47 Buscopan 3636 DB00747 Adjuvants.Adjuvants, Anesthesia.Antimuscarinics.Antispasmodics.Cholinergic Antagonists.Muscarinic Antagonists.Mydriatics A03BB01.A03BB03.A04AD01.N05CM05.S01FA02.S01FA03 ACM1_HUMAN 3.47 varenicline 170361 DB01273 Nicotinic Agonists N07BA03 ACHA4_HUMAN ACHA7_HUMAN 3.47 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN 3.47 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN 3.47 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN 3.47 tolazamide 5503 DB00839 Hypoglycemic Agents A10BB05 IRK1_HUMAN 3.47 benazepril 2311 DB00542 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA07 ACET_HUMAN ACE_HUMAN 3.47 oxcarbazepine 34312 DB00776 Anticonvulsants N03AF02 SCN5A_HUMAN 3.47 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN 3.47 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN 3.47 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN 3.47 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN 3.47 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN 3.47 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN 3.47 nitrazepam 4506 DB01595 Anti-anxiety Agents.Anticonvulsants.GABA Modulators.Hypnotics and Sedatives N05CD02.N05CD03 GBRA1_HUMAN 3.47 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN 3.47 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN 3.47 estazolam 3261 DB01215 Anti-anxiety Agents.Anticonvulsants.GABA Modulators N05CD04 BZRP_HUMAN 3.47 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN 3.47 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN 3.47 oxazepam 4616 DB00842 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05BA04 GBRA1_HUMAN ALBU_HUMAN 3.47 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN # High scoring drugs (side-effects) 10.193 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN 10.193 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN 10.193 maprotiline 4011 DB00934 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Second-Generation N06AA21 HRH1_HUMAN SC6A2_HUMAN ADA1A_HUMAN AOFB_HUMAN 10.193 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN 10.193 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN 10.193 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN 10.193 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN 9.184 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN 9.184 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN 7.981 bupropion 444 DB01156 Antidepressive Agents.Antidepressive Agents, Second-Generation.Dopamine Uptake Inhibitors N07BA02 SC6A3_HUMAN SC6A2_HUMAN 7.981 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available 7.981 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN 2.294 penicillin G 2349 DB01053 Anti-Bacterial Agents.Penicillins J01CE01.J01CE02.J01CE10.S01AA14 Not Available 2.294 amoxicillin 2171 DB01060 Anti-Bacterial Agents.Penicillins J01CA04 Not Available 2.294 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available 2.294 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available 2.294 penicillin V 4730 DB00417 Anti-Bacterial Agents.Penicillins J01CE02.J01CE10 Not Available 2.294 tetracycline 5412 DB00759 Anti-Bacterial Agents.Antiprotozoals.Protein Synthesis Inhibitors.Tetracyclines A01AB13.A01AB21.D06AA02.D06AA03.D06AA04.G01AA07.J01AA03.J01AA06.J01AA07.J01AA09.S01AA02.S01AA04.S01AA09.S02AA08.S03AA02 PRIO_HUMAN 1.015 naltrexone 4428 DB00704 Alcohol Antagonists.Anti-craving Agents.Depressants.Narcotic Antagonists.Opiate Antagonists N07BB04 OPRM_HUMAN TNFA_HUMAN OPRK_HUMAN OPRD_HUMAN 1.015 loperamide 3954 DB00836 Antidiarrheals A07DA03.A07DA05 CAC1A_HUMAN OPRM_HUMAN NMDE2_HUMAN NMDE3_HUMAN NMDE4_HUMAN NMDE1_HUMAN CALM_HUMAN COLI_HUMAN OPRD_HUMAN 1.015 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN 1.015 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN 1.015 capecitabine 60953 DB01101 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Prodrugs L01BC06 TYSY_HUMAN DPYD_HUMAN 1.015 chlorpromazine 2726 DB00477 Antiemetics.Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AA01 DRD2_HUMAN 5HT2A_HUMAN ALBU_HUMAN 1.015 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN 1.015 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN 1.015 hydromorphone 3648 DB00327 Analgesics, Opioid.Narcotics N02AA03 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN 1.015 verapamil 2520 DB00661 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Calcium Channel Blockers.Calcium-channel blocking agents.Vasodilator Agents C08DA01 CCG1_HUMAN CACB2_HUMAN KCNH2_HUMAN CAC1S_HUMAN CAC1C_HUMAN CAC1I_HUMAN SCN5A_HUMAN CAH1_HUMAN IRK11_HUMAN CACB4_HUMAN CAC1G_HUMAN CAC1F_HUMAN CACB3_HUMAN CAC1D_HUMAN CACB1_HUMAN 1.015 meclofenamate 4036 DB00939 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors M01AG04.M02AA18 PGH1_HUMAN PGH2_HUMAN LOX5_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.288 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.288 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.288 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.288 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.288 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.288 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.288 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.288 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.288 lactate 612 DB04398 Not Available Not Available Not Available -0.288 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.288 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.288 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.288 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.288 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.288 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.288 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.288 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.288 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.288 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.288 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.288 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.288 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.288 DFMO 3009 Not Available Not Available Not Available Not Available -0.288 dicyclomine 3042 DB00804 Anticholinergic Agents.Antimuscarinics.Antispasmodics.Muscarinic Antagonists.Parasympatholytics A03AA07 ACM1_HUMAN -0.288 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.288 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.288 enflurane 3226 DB00228 Anesthetics, Inhalation.General Anesthetics N01AB04 AT2C1_HUMAN NU1M_HUMAN GLRA1_HUMAN GRIA1_HUMAN GBRA1_HUMAN KCNA1_HUMAN ATPD_HUMAN KCMA1_HUMAN -0.288 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.288 ethosuximide 3291 DB00593 Anticonvulsants.Succinimides N03AD01 CAC1G_HUMAN # Low scoring drugs (side-effects) -0.187 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.187 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.187 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.187 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.187 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.187 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.187 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.187 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.187 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.187 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.187 lactate 612 DB04398 Not Available Not Available Not Available -0.187 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.187 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.187 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.187 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.187 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.187 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.187 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.187 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.187 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.187 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.187 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.187 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.187 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.187 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.187 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.187 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.187 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.187 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available #### Component 79 (Correlation 0.352): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 C(-H)(=O) (freq: 9) 0.008 >= 3 saturated or aromatic nitrogen-containing ring size 5 (freq: 14) # Non null, positive weight on side effects 0.705 bladder.atony (freq: 1) 0.705 adrenal.disease (freq: 1) 0.079 Menopausal.Syndrome (freq: 1) # High scoring drugs (substructures) 9.94 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN 9.876 prazosin 4893 DB00457 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Antihypertensive Agents C02CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN 9.876 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available 9.876 8-methoxypsoralen 4114 DB00553 Antineoplastic Agents.Cross-Linking Reagents.Photosensitizing Agents.Pigmenting Agents D05AD02.D05BA02 CP2A6_HUMAN 9.876 furosemide 3440 DB00695 Diuretics.Sodium Potassium Chloride Symporter Inhibitors C03CA01 S12A1_HUMAN AT1A1_HUMAN 9.876 leucovorin 143 DB00650 Antianemic Agents.Antidote (to folic acid antagonists).Antineoplastic Adjuncts.Vitamin B Complex.Vitamins/minerals V03AF03 TYSY_HUMAN 9.876 streptomycin 5297 DB01082 Aminoglycosides.Anti-Bacterial Agents.Protein Synthesis Inhibitors A07AA04.J01GA01.S01AA15 Not Available 9.876 formoterol 3410 DB00983 Adrenergic beta-Agonists.Bronchodilator Agents.Sympathomimetic R03AC13 ADRB2_HUMAN 9.876 orlistat 4599 DB01083 Anti-Obesity Agents.Enzyme Inhibitors A08AB01 LIPP_HUMAN LIPL_HUMAN FAS_HUMAN -0.038 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available -0.038 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.038 buserelin 42615 Not Available Not Available Not Available Not Available -0.038 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.038 ergotamine 3251 DB00696 Adrenergic alpha-Agonists.Analgesics, Non-Narcotic.Sympatholytics.Vasoconstrictor Agents N02CA01.N02CA02 ADA1A_HUMAN 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN ADA2A_HUMAN DRD2_HUMAN ADA2B_HUMAN SC6A2_HUMAN -0.038 dihydroergotamine 3066 DB00320 Analgesics.Analgesics, Non-Narcotic.Anti-migraine Agents.Dopamine Agonists.Sympatholytics.Vasoconstrictor Agents N02CA01 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.038 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN -0.038 vinblastine 13342 DB00570 Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA01 TBB2_HUMAN JUN_HUMAN MDR1_HUMAN -0.038 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN -0.038 verteporfin 5362420 DB00460 Antineoplastic Agents.Antineovascularisation Agents.Photosensitizing Agents S01LA01 Not Available -0.038 bleomycin 72467 DB00290 Antibiotics, Antineoplastic.Antimetabolites L01DC01 DNL3_HUMAN DNL1_HUMAN -0.038 vitamin B12 2891 DB00115 Antianemic Agents.Essential Vitamin.Vitamins (Vitamin B Complex) B03BA01.B03BB01 AMNLS_HUMAN TCO1_HUMAN MTRR_HUMAN TCO2_HUMAN MMAA_HUMAN MMAB_HUMAN CUBN_HUMAN MUTA_HUMAN MMAC_HUMAN -0.038 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.102 tiotropium 60831 DB01409 Anticholinergic Agents.Bronchodilator Agents.Cholinergic Antagonists.Muscarinic Antagonists.Parasympatholytics R03BB04 ACM3_HUMAN -0.102 teniposide 5396 DB00444 Antineoplastic Agents.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors L01CB02 TOP2A_HUMAN -0.102 hydroxocobalamin 4479097 DB00200 Anti-anemic Agents.Hematinics.Nutritional Supplement.Vitamin B Complex B03BA03.V03AB33 MMAC_HUMAN TCO2_HUMAN MMAA_HUMAN AMNLS_HUMAN TCO1_HUMAN MUTA_HUMAN MTRR_HUMAN MMAB_HUMAN METH_HUMAN CUBN_HUMAN -0.102 amcinonide 2133 DB00288 Corticosteroids, topical D07AC11 GCR_HUMAN ANXA1_HUMAN -0.102 olmesartan medoxomil 130881 DB00275 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA08 AGTR1_HUMAN -0.102 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.102 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN # High scoring drugs (side-effects) 41.962 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN 2.298 orlistat 4599 DB01083 Anti-Obesity Agents.Enzyme Inhibitors A08AB01 LIPP_HUMAN LIPL_HUMAN FAS_HUMAN -0.05 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.05 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN -0.05 buserelin 42615 Not Available Not Available Not Available Not Available -0.05 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.05 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN -0.05 teniposide 5396 DB00444 Antineoplastic Agents.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors L01CB02 TOP2A_HUMAN -0.05 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.05 fosinopril 3419 DB00492 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA09 ACET_HUMAN ACE_HUMAN -0.05 perindopril 60184 DB00790 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA04 ACE_HUMAN IAPP_HUMAN -0.05 sotalol 5253 DB00489 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Sympatholytics C07AA07.C07AA57 KCNH2_HUMAN -0.05 irbesartan 3749 DB01029 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA04 AGTR1_HUMAN ANGT_HUMAN JUN_HUMAN -0.05 captopril 2550 DB01197 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA01 ACET_HUMAN ALBU_HUMAN AT1A1_HUMAN ACE_HUMAN -0.05 auranofin 6918453 DB00995 Antirheumatic Agents, Gold M01CB03 IKKB_HUMAN ALBU_HUMAN PRDX5_HUMAN -0.05 retinoic acid 5538 DB00755 Antineoplastic Agents.Cell Stimulants and Proliferants.Keratolytic Agents D10AD01.D10AD04.D10AD51.D10BA01.L01XX14.L01XX22 RARG1_HUMAN RXRB_HUMAN AL1A1_HUMAN RARG2_HUMAN RAI3_HUMAN RXRG_HUMAN DAX1_HUMAN AL1A2_HUMAN TIG1_HUMAN -0.05 tacrolimus 5372 DB00864 Immunosuppressive Agents D11AX14.L04AA05 FKB1A_HUMAN -0.05 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.05 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available -0.05 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN -0.05 dasatinib 3062316 DB01254 Protein Kinase Inhibitors L01XE06 STA5B_HUMAN ABL1_HUMAN ABL2_HUMAN SRC_HUMAN FYN_HUMAN LCK_HUMAN YES_HUMAN KIT_HUMAN PGFRB_HUMAN EPHA2_HUMAN -0.05 cetirizine 2678 DB00341 Anti-Allergic Agents.Antihistamines.Histamine H1 Antagonists, Non-Sedating R06AE07.R06AE09 HRH1_HUMAN -0.05 ribavirin 5064 DB00811 Antimetabolites.Antiviral Agents J05AB04 ENPP1_HUMAN 5NTC_HUMAN IMDH1_HUMAN -0.05 D-penicillamine 4727 DB00859 Antidotes.Antirheumatic Agents.Chelating Agents M01CC01 CASP1_HUMAN KV3G_HUMAN -0.05 zidovudine 5726 DB00495 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF01 Not Available -0.05 bendrofluazide 2315 DB00436 Antihypertensive Agents.Diuretics.Diuretics, Thiazide.Sodium Chloride Symporter Inhibitors C03AA01 S12A3_HUMAN CAH1_HUMAN CAH2_HUMAN CAH4_HUMAN KCMA1_HUMAN -0.05 propylthiouracil 657298 DB00550 Antimetabolites.Antithyroid Agents H03BA02 PERT_HUMAN -0.05 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN -0.05 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.102 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.102 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.102 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.102 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.102 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.102 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.102 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.102 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.102 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.102 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.102 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.102 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.102 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.102 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.102 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.102 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.102 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.102 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.102 DFMO 3009 Not Available Not Available Not Available Not Available -0.102 dicyclomine 3042 DB00804 Anticholinergic Agents.Antimuscarinics.Antispasmodics.Muscarinic Antagonists.Parasympatholytics A03AA07 ACM1_HUMAN -0.102 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.102 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.102 enflurane 3226 DB00228 Anesthetics, Inhalation.General Anesthetics N01AB04 AT2C1_HUMAN NU1M_HUMAN GLRA1_HUMAN GRIA1_HUMAN GBRA1_HUMAN KCNA1_HUMAN ATPD_HUMAN KCMA1_HUMAN -0.102 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.102 5-fluorocytosine 3366 DB01099 Antifungal Agents.Antifungals.Antimetabolites D01AE21.J02AX01 DNMT1_HUMAN -0.102 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG -0.102 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN -0.102 halothane 3562 DB01159 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB01 OPSD_HUMAN IRK6_HUMAN IRK3_HUMAN GBG2_HUMAN NPSR1_HUMAN GRIA1_HUMAN GBRA1_HUMAN GLRA1_HUMAN Q5SQR9_HUMAN AT2C1_HUMAN NU1M_HUMAN KCNN4_HUMAN ATPD_HUMAN ALBU_HUMAN -0.102 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN # Low scoring drugs (side-effects) -0.05 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.05 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.05 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.05 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.05 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.05 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.05 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.05 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.05 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.05 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.05 lactate 612 DB04398 Not Available Not Available Not Available -0.05 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.05 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.05 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.05 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.05 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.05 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.05 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.05 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.05 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.05 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.05 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.05 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.05 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.05 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.05 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.05 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.05 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.05 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available #### Component 46 (Correlation 0.351): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 1 saturated or aromatic heteroatom-containing ring size 8 (freq: 29) 0.008 >= 1 unsaturated non-aromatic carbon-only ring size 10 (freq: 61) # Non null, positive weight on side effects 0.927 Cryptosporidiosis (freq: 2) 0.307 striae (freq: 27) 0.212 miliaria (freq: 21) 0.043 gastric.stasis (freq: 6) # High scoring drugs (substructures) 5.469 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN 5.469 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN 5.469 amcinonide 2133 DB00288 Corticosteroids, topical D07AC11 GCR_HUMAN ANXA1_HUMAN 5.469 ciclesonide 444033 DB01410 Anti-Allergic Agents.Glucocorticoids R03BA08 CBG_HUMAN 5.469 apolar 12536 DB01260 Anti-inflammatory Agents A07EA06.D07AB08.D07AC09.R01AD05.R03BA02.S01BA11 ANXA1_HUMAN 5.469 halcinonide 3553 Not Available Not Available Not Available Not Available 5.469 flurandrenolone 3392 DB00846 Anti-inflammatory Agents.Glucocorticoids Not Available CBG_HUMAN PA24A_HUMAN 5.469 fluocinonide 3382 DB01047 Anti-Allergic Agents.Anti-inflammatory Agents.Glucocorticoids C05AA11.D07AC08 CBG_HUMAN PA24A_HUMAN 5.469 fluocinolone acetonide 3381 DB00591 Anti-inflammatory Agents.Antipruritics.Glucocorticoids C05AA10.D07AC04.S01BA15 CBG_HUMAN PA24A_HUMAN 5.469 flunisolide 3379 DB00180 Anti-Asthmatic Agents.Anti-inflammatory Agents R01AD04.R03BA03 CBG_HUMAN PA24A_HUMAN GCR_HUMAN 5.469 budesonide 2462 DB01222 Anti-inflammatory Agents.Bronchodilator Agents.Corticosteroids.Glucocorticoids A07EA06.D07AC09.R01AD05.R03BA02 GCR_HUMAN 5.469 morphine 4253 DB00295 Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists D10AX30.G04BE07.N02AA01.N02AA04.N02AA09.N04BC07.R05DA01.R05DA05.S01XA06 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN 5.437 naltrexone 4428 DB00704 Alcohol Antagonists.Anti-craving Agents.Depressants.Narcotic Antagonists.Opiate Antagonists N07BB04 OPRM_HUMAN TNFA_HUMAN OPRK_HUMAN OPRD_HUMAN 5.437 naloxone 4425 DB01183 Antinarcotic Agents.Depressants.Narcotic Antagonists.Opiate Antagonists V03AB15 OPRM_HUMAN ESR1_HUMAN CREB1_HUMAN OPRD_HUMAN 5.437 hydromorphone 3648 DB00327 Analgesics, Opioid.Narcotics N02AA03 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN 5.437 oxycodone 4635 DB00497 Analgesics, Opioid.Antitussives.Narcotics.Opiate Agonists N02AA05 OPRM_HUMAN OPRK_HUMAN OPRD_HUMAN 5.437 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN 5.437 ketorolac 3826 DB00465 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors M01AB15.S01BC05 PGH1_HUMAN PGH2_HUMAN 5.437 TMC114 213039 DB01264 Antiviral Agents.HIV Protease Inhibitors J05AE10 Not Available 5.437 isosorbide-5-mononitrate 27661 DB01020 Nitrates and Nitrites.Nitric Oxide Donors.Vasodilator Agents C01DA14 ANPRA_HUMAN 5.437 isosorbide dinitrate 3780 DB00883 Nitrates and Nitrites.Nitric Oxide Donors.Vasodilator Agents C01DA08.D03AX08 ANPRA_HUMAN 5.437 nalbuphine 4419 DB00844 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AF02 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN 5.437 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN 5.437 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN 5.437 gliclazide 3475 DB01120 Hypoglycemic Agents.Sulfonylureas A10BB09 IRK1_HUMAN ABCC8_HUMAN ALBU_HUMAN VEGFA_HUMAN 5.437 ramipril 5038 DB00178 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA05 ACET_HUMAN ACE_HUMAN 5.437 pentazocine 4736 DB00652 Adjuvants, Anesthesia.Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AD01 OPRM_HUMAN OPRK_HUMAN 5.437 guanethidine 3518 DB01170 Adrenergic Agents.Antihypertensive Agents.Sympatholytics C02CC02.S01EX01 ADA1A_HUMAN ADA2C_HUMAN SC6A2_HUMAN ADA1D_HUMAN ADA2A_HUMAN ADA2B_HUMAN ADA1B_HUMAN 5.437 prostacyclin 159 DB01240 Antihypertensive Agents.Platelet Aggregation Inhibitors B01AC09 P2Y12_HUMAN PGH2_HUMAN PI2R_HUMAN # High scoring drugs (side-effects) 19.405 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN 19.405 TMC114 213039 DB01264 Antiviral Agents.HIV Protease Inhibitors J05AE10 Not Available 3.048 fluticasone 62924 DB00588 Adrenergic Agents.Anti-Allergic Agents.Anti-inflammatory Agents.Bronchodilator Agents.Dermatologic Agents D07AC17.R01AD08.R03BA05 CBG_HUMAN PA24A_HUMAN GCR_HUMAN 3.048 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN 3.048 fluocinolone acetonide 3381 DB00591 Anti-inflammatory Agents.Antipruritics.Glucocorticoids C05AA10.D07AC04.S01BA15 CBG_HUMAN PA24A_HUMAN 3.048 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 3.048 mometasone 123620 DB00764 Anti-Allergic Agents.Anti-inflammatory Agents D07AC13.D07XC03.R01AD09.R03BA07 GCR_HUMAN ANXA1_HUMAN 3.048 dexamethasone 3003 DB01234 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Antineoplastic Agents, Hormonal.Glucocorticoids A01AC02.C05AA09.D07AB19.D07XB05.D10AA03.H02AB02.R01AD03.S01BA01.S01CB01.S02BA06.S03BA01 GCR_HUMAN ANXA1_HUMAN NOS2A_HUMAN SDF1_HUMAN DAX1_HUMAN NFKB1_HUMAN 3.048 cortisol 3640 DB00741 Anti-inflammatory Agents A01AC03.A07EA02.C05AA01.D07AA02.D07AB02.D07AB11.D07AC16.D07XA01.H02AB09.S01BA02.S01CB03.S02BA01 ANXA1_HUMAN GCR_HUMAN COLI_HUMAN SHBG_HUMAN NOS2A_HUMAN LOX5_HUMAN 3.048 alclometasone 4630253 DB00240 Anti-inflammatory Agents.Antipruritic Agents.Corticosteroids.Glucocorticoids D07AB10.S01BA10 CBG_HUMAN ANXA1_HUMAN 3.048 prednicarbate 52421 DB01130 Anti Inflammatory.Anti-inflammatory Agents.Corticosteroid.Glucocorticoids.Steroidal D07AC18.V01AA03.V01AA07 ANXA1_HUMAN 3.048 halobetasol propionate 48175 DB00596 Anti-inflammatory Agents.Vasoconstrictor Agents D07AC21 ANXA1_HUMAN CBG_HUMAN 3.048 clobetasol 32797 DB01013 Anti-inflammatory Agents.Corticosteroids, topical.Glucocorticoids D07AD01 ANXA1_HUMAN 3.048 apolar 12536 DB01260 Anti-inflammatory Agents A07EA06.D07AB08.D07AC09.R01AD05.R03BA02.S01BA11 ANXA1_HUMAN 3.048 halcinonide 3553 Not Available Not Available Not Available Not Available 3.048 flurandrenolone 3392 DB00846 Anti-inflammatory Agents.Glucocorticoids Not Available CBG_HUMAN PA24A_HUMAN 3.048 fluocinonide 3382 DB01047 Anti-Allergic Agents.Anti-inflammatory Agents.Glucocorticoids C05AA11.D07AC08 CBG_HUMAN PA24A_HUMAN 3.048 flumethasone 3375 DB00223 Anti-inflammatory Agents.Glucocorticoids D07AC10 ANXA1_HUMAN 3.048 desoximetasone 3000 DB00547 Anti-inflammatory Agents.Glucocorticoids D07AC03.D07XC02 ANXA1_HUMAN 3.048 amcinonide 2133 DB00288 Corticosteroids, topical D07AC11 GCR_HUMAN ANXA1_HUMAN 1.783 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 1.65 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 1.65 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN 1.65 budesonide 2462 DB01222 Anti-inflammatory Agents.Bronchodilator Agents.Corticosteroids.Glucocorticoids A07EA06.D07AC09.R01AD05.R03BA02 GCR_HUMAN 1.65 donepezil 3152 DB00843 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA02 ACES_HUMAN 5HT2A_HUMAN 1.65 bleomycin 72467 DB00290 Antibiotics, Antineoplastic.Antimetabolites L01DC01 DNL3_HUMAN DNL1_HUMAN 1.65 beclomethasone 2308 DB00394 Anti-Asthmatic Agents.Anti-inflammatory Agents.Antiarrhythmic Agents.Corticosteroids.Glucocorticoids A07EA07.D07AC15.R01AD01.R03BA01 CBG_HUMAN ANXA1_HUMAN 1.65 cysteamine 6058 DB00847 Nephropathic cystinosis therapy.Radiation-Protective Agents A16AA04 SMS_HUMAN 1.65 fludrocortisone 31378 DB00687 Adrenergic Agents.Anti-inflammatory Agents H02AA02 MCR_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.186 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.186 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.186 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.186 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.186 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.186 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.186 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.186 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.186 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.186 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.186 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.186 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.186 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.186 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.186 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.186 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.186 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.186 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.186 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.186 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.186 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.186 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.186 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.186 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.186 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN -0.186 oxcarbazepine 34312 DB00776 Anticonvulsants N03AF02 SCN5A_HUMAN -0.186 olopatadine 60865 DB00768 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Antihistamines.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating R01AC08.S01GX09 HRH1_HUMAN S10A1_HUMAN -0.186 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.186 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE # Low scoring drugs (side-effects) -0.135 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.135 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.135 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.135 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.135 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.135 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.135 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.135 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.135 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN -0.135 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN -0.135 alpha-methyl-p-tyrosine 3125 DB00765 Enzyme Inhibitors Not Available TY3H_HUMAN -0.135 galactose 206 DB03989 Not Available Not Available Not Available -0.135 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.135 zanamivir 5721 DB00558 Antiviral Agents.Enzyme Inhibitors.Neuraminidase Inhibitors J05AH01 Not Available -0.135 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.135 nalbuphine 4419 DB00844 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AF02 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.135 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.135 apomorphine 2215 DB00714 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists G04BE07.N04BC07 DRD2_HUMAN DRD1_HUMAN DRD4_HUMAN DRD3_HUMAN DRD5_HUMAN D1IP_HUMAN -0.135 trihexyphenidyl 5572 DB00376 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists N04AA01 ACM1_HUMAN -0.135 propoxyphene 10100 DB00647 Analgesics.Analgesics, Opioid.Antitussives.Narcotics N02AC04.N02AC54.N02AC74 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.135 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN -0.135 digoxin 3062 DB00390 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Cardiotonic Agents.Enzyme Inhibitors C01AA02.C01AA05.C01AA08.V03AB24 AT1A1_HUMAN SO1B1_HUMAN -0.135 methylergometrine 4140 DB00353 Oxytocics Not Available DRD1_HUMAN -0.135 meperidine 4058 DB00454 Adjuvants.Adjuvants, Anesthesia.Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists N02AB02 OPRK_HUMAN NMD3A_HUMAN -0.135 cabergoline 2512 DB00248 Antineoplastic Agents.Antiparkinson Agents.Dopamine Agonists G02CB03.N04BC06 DRD2_HUMAN -0.135 clonidine 2803 DB00575 Adrenergic alpha-Agonists.Analgesics.Antihypertensive Agents.Central Alpha-Agonists.Sympatholytics C02AC01.N02CX02.S01EA03.S01EA04 ADA2A_HUMAN NK2R_HUMAN -0.135 amphetamine 3007 DB00182 Adrenergic Agents.Adrenergic Uptake Inhibitors.Amphetamines.Central Nervous System Stimulants.Dopamine Agents.Dopamine Uptake Inhibitors.Sympathomimetics N06BA01.N06BA02 ADA1A_HUMAN ADA2A_HUMAN SC6A3_HUMAN CART_HUMAN TAAR1_HUMAN -0.135 tolterodine 5512 DB01036 Anti-Incontinence Agents.Antispasmodics.Genitourinary Smooth Muscle Relaxants.Muscarinic Antagonists G04BD07 ACM1_HUMAN ACM2_HUMAN ACM3_HUMAN -0.135 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN #### Component 98 (Correlation 0.35): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 O=C-N-C=O (freq: 35) 0.008 O=C-N-C-N (freq: 34) # Non null, positive weight on side effects 0.745 megaloblastic.anemia (freq: 15) 0.666 multifocal.atrial.tachycardia (freq: 2) 0.02 vitamin.B.deficiency (freq: 1) 0.008 macrocytosis (freq: 8) 0.007 causalgia (freq: 1) 0.007 chondrocalcinosis.pyrophosphate (freq: 1) 0.007 biliary.obstruction (freq: 1) 0.007 Acute.sinusitis (freq: 1) 0.007 calculus.ureteric (freq: 1) 0.007 colonic.polyp (freq: 1) 0.007 gouty.arthritis (freq: 1) # High scoring drugs (substructures) 4.974 nilutamide 4493 DB00665 Androgen Antagonists.Antineoplastic Agents L02BB02 ADA1A_HUMAN ANDR_HUMAN 4.974 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN 4.974 mephenytoin 4060 DB00532 Anticonvulsants N03AB04 SCN5A_HUMAN ALBU_HUMAN 4.974 phenytoin 1775 DB00252 Anticonvulsants N03AB02.N03AB04.N03AB05 SCN5A_HUMAN SCN1A_HUMAN 4.974 cefoperazone 2629 DB01329 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD12 ALBU_HUMAN 4.974 aminophylline 9433 DB01223 Bronchodilator Agents.Cardiotonic Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants R03DA05 PDE3A_HUMAN AA3R_HUMAN AA1R_HUMAN 4.974 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available 4.974 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG 4.974 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN 4.974 methohexital 9034 DB00474 Anesthetics.Anesthetics, Intravenous.Barbiturates N01AF01.N05CA15 GBRA1_HUMAN 4.974 secobarbital 5193 DB00418 Adjuvants.Adjuvants, Anesthesia.Barbiturates.GABA Modulators.Hypnotics and Sedatives N05CA06 GBRA1_HUMAN 4.974 pentobarbital 4737 DB00312 Adjuvants, Anesthesia.Barbiturates.GABA Modulators.Hypnotics and Sedatives N05CA01 GBRA1_HUMAN 4.974 glimepiride 3476 DB00222 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Hypoglycemic Agents.Immunosuppressive Agents.Sulfonylureas A10BB12 IRK1_HUMAN IRK11_HUMAN 4.974 piperacillin 4834 DB00319 Anti-Bacterial Agents.Penicillins J01CA12 Not Available 4.974 cabergoline 2512 DB00248 Antineoplastic Agents.Antiparkinson Agents.Dopamine Agonists G02CB03.N04BC06 DRD2_HUMAN 4.974 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN 4.974 5-iodo-2°-deoxyuridine 3687 DB00249 Antiviral Agents.Nucleic Acid Synthesis Inhibitors D06BB01.J05AB02.S01AD01 Not Available 4.974 zidovudine 5726 DB00495 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF01 Not Available 4.974 trifluorothymidine 6256 DB00432 Antimetabolites.Antiviral Agents S01AD02 TYSY_HUMAN 4.974 stavudine 5155 DB00649 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF04 Not Available 4.974 thymidine 1134 DB01265 Antiviral Agents.Reverse Transcriptase Inhibitors J05AF11 Not Available 4.974 choline theophyllinate 20585 DB01303 Bronchodilator Agents R03DA02 Not Available 4.974 pentoxifylline 4740 DB00806 Free Radical Scavengers.Hematologic Agents.Hemorrheologic Agents.Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Radiation-Protective Agents.Vasodilator Agents C04AD03 PDE4B_HUMAN PDE4A_HUMAN 5NTD_HUMAN PDE5A_HUMAN 4.974 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN 4.932 eptifibatide 5311082 DB00063 Anticoagulants.Antiplatelet Agents.Platelet Aggregation Inhibitors B01AC16 Q12806_HUMAN 4.932 troglitazone 5591 DB00197 Antineoplastic Agents.Fibrinolytic Agents.Hypoglycemic Agents.Platelet Aggregation Inhibitors.Vasodilator Agents A10BG01 PPARG_HUMAN ACSL4_HUMAN PAI1_HUMAN S29A1_HUMAN 4.932 buspirone 2477 DB00490 Anti-anxiety Agents.Anxiolytics sedatives and hypnotics.Serotonin Agonists N05BE01 5HT1A_HUMAN DRD2_HUMAN 4.932 ethosuximide 3291 DB00593 Anticonvulsants.Succinimides N03AD01 CAC1G_HUMAN 4.932 thalidomide 5426 DB01041 Angiogenesis Inhibitors.Immunosuppressive Agents.Leprostatic Agents.Teratogens L04AX02 TNFA_HUMAN NFKB1_HUMAN PGH2_HUMAN # High scoring drugs (side-effects) 13.918 aminophylline 9433 DB01223 Bronchodilator Agents.Cardiotonic Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants R03DA05 PDE3A_HUMAN AA3R_HUMAN AA1R_HUMAN 13.918 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN 6.245 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available 5.856 thalidomide 5426 DB01041 Angiogenesis Inhibitors.Immunosuppressive Agents.Leprostatic Agents.Teratogens L04AX02 TNFA_HUMAN NFKB1_HUMAN PGH2_HUMAN 5.728 phenytoin 1775 DB00252 Anticonvulsants N03AB02.N03AB04.N03AB05 SCN5A_HUMAN SCN1A_HUMAN 5.646 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 5.646 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN 5.646 pergolide 4745 DB01186 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists.Neuroprotective Agents N04BC02 DRD2_HUMAN DRD1_HUMAN 5.646 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN 5.646 metformin 4091 DB00331 Hypoglycemic Agents A10BA02 AAKB1_HUMAN 5.646 trimethoprim 5578 DB00440 Anti-Infective Agents, Urinary.Anti-Infectives.Antimalarials.Folic Acid Antagonists J01EA01 DYR_HUMAN 5.646 secobarbital 5193 DB00418 Adjuvants.Adjuvants, Anesthesia.Barbiturates.GABA Modulators.Hypnotics and Sedatives N05CA06 GBRA1_HUMAN 5.646 pentobarbital 4737 DB00312 Adjuvants, Anesthesia.Barbiturates.GABA Modulators.Hypnotics and Sedatives N05CA01 GBRA1_HUMAN 5.646 triamterene 5546 DB00384 Diuretics.Potassium-sparing Diuretics C03DB02 SCNNG_HUMAN SCNNA_HUMAN SCNNB_HUMAN SCNND_HUMAN 5.646 mephenytoin 4060 DB00532 Anticonvulsants N03AB04 SCN5A_HUMAN ALBU_HUMAN 5.646 primidone 4909 DB00794 Anticonvulsants.Barbiturates N03AA03 GBRA1_HUMAN 5.646 pyrimethamine 4993 DB00205 Antimalarials.Antiprotozoal Agents.Antiprotozoals.Folic Acid Antagonists P01BD01 DYR_HUMAN 1.128 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN -0.05 hydroxyurea 3657 DB01005 Antineoplastic Agents.Antisickling Agents.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors L01XX05 RIR1_HUMAN -0.05 zidovudine 5726 DB00495 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF01 Not Available -0.05 lomefloxacin 3948 DB00978 Anti-Infective Agents.Anti-Infective Agents, Urinary.Antitubercular Agents.Photosensitizing Agents J01MA07.S01AX17 TOP2A_HUMAN -0.05 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.05 stavudine 5155 DB00649 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF04 Not Available -0.05 sulfasalazine 5353980 DB00795 Anti-Infective Agents.Anti-Inflammatory Agents, Non-Steroidal.Antirheumatic Agents.Gastrointestinal Agents.Sulfonamides A07EC01 THIL_HUMAN XCT_HUMAN -0.05 2-chlorodeoxyadenosine 1546 DB00242 Antineoplastic Agents.Immunosuppressive Agents L01BB04 PNPH_HUMAN ADA_HUMAN -0.132 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN -0.132 timolol 5478 DB00373 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents C07AA06.S01ED01 ADRB1_HUMAN ADRB2_HUMAN -0.132 propafenone 4932 DB01182 Anti-Arrhythmia Agents C01BC03 SCN5A_HUMAN KCNH2_HUMAN MDR1_HUMAN -0.132 levobunolol 3914 DB01210 Adrenergic beta-Antagonists.EENT Drugs.Sympatholytics S01ED03 ADRB1_HUMAN ADRB2_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.204 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.204 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.204 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.204 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.204 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.204 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.204 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available -0.204 minoxidil 4201 DB00350 Antihypertensive Agents.Vasodilator Agents C02DC01.D11AX01 IRK1_HUMAN PGH1_HUMAN PLOD1_HUMAN -0.204 penciclovir 4725 DB00299 Antiviral Agents D06BB06.J05AB13 Not Available -0.204 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.204 Tadenan 12620 DB00632 Antiviral Agents.Dermatologicals D06BB11 Not Available -0.204 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -0.204 FTC 60877 DB00879 Anti-HIV Agents.Antiviral Agents J05AF09 Not Available -0.204 betahistine 2366 Not Available Not Available Not Available Not Available -0.204 amrinone 3698 DB01427 Calcium Channel Blockers.Cardiotonic Agents.Phosphodiesterase Inhibitors.Vasodilator Agents C01CE01 PDE4B_HUMAN TNFA_HUMAN PDE3A_HUMAN -0.204 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.204 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.204 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.204 gemcitabine 3461 DB00441 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents.Radiation-Sensitizing Agents L01BC05 RIR1_HUMAN KCY_HUMAN TYSY_HUMAN -0.204 oseltamivir 4603 DB00198 Antiviral Agents.Enzyme Inhibitors J05AH02 NEUR1_HUMAN -0.204 valacyclovir 5647 DB00577 Antiviral Agents.Prodrugs J05AB11 Not Available -0.204 ethylenediaminetetraacetic acid 6049 DB00974 Anticoagulants.Chelating Agents.Food Additives V03AB03 Not Available -0.204 acarbose 41774 DB00284 Enzyme Inhibitors.Hypoglycemic Agents A10BF01 MGA_HUMAN LYAG_HUMAN SUIS_HUMAN AMYP_HUMAN -0.204 miglitol 51577 DB00491 Anti-Bacterial Agents.Enzyme Inhibitors.Hypoglycemic Agents A10BF02 MGA_HUMAN -0.204 N-butyldeoxynojirimycin 51634 DB00419 Anti-HIV Agents.Enzyme Inhibitors A16AX06 CEGT_HUMAN -0.204 valganciclovir 64147 DB01610 Antiviral Agents Not Available Not Available -0.204 gadobutrol 72057 Not Available Not Available Not Available Not Available -0.204 famotidine 3325 DB00927 Anti-Ulcer Agents.Histamine H2 Antagonists A02BA03 HRH2_HUMAN -0.204 chlorpropamide 2727 DB00672 Hypoglycemic Agents.Sulfonylureas A10BB02 IRK1_HUMAN # Low scoring drugs (side-effects) -0.132 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.132 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.132 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.132 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.132 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.132 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.132 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.132 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.132 lactate 612 DB04398 Not Available Not Available Not Available -0.132 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.132 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.132 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.132 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.132 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.132 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.132 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.132 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.132 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.132 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.132 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.132 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.132 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.132 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.132 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.132 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.132 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available -0.132 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.132 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.132 fluorometholone 3384 DB00324 Anti-Allergic Agents.Anti-inflammatory Agents.Glucocorticoids C05AA06.D07AB06.D07XB04.D10AA01.S01BA07.S01CB05 PA24A_HUMAN CBG_HUMAN #### Component 76 (Correlation 0.334): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 O(:C)(:C) (freq: 9) 0.004 C(~C)(~I) (freq: 13) 0.004 C-I (freq: 13) # Non null, positive weight on side effects 0.5 visual.halos (freq: 1) 0.5 corneal.degeneration (freq: 1) 0.5 paroxysmal.ventricular.tachycardia (freq: 1) 0.5 keratoderma (freq: 1) # High scoring drugs (substructures) 9.942 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN 9.876 prazosin 4893 DB00457 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Antihypertensive Agents C02CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN 9.876 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available 9.876 8-methoxypsoralen 4114 DB00553 Antineoplastic Agents.Cross-Linking Reagents.Photosensitizing Agents.Pigmenting Agents D05AD02.D05BA02 CP2A6_HUMAN 9.876 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available 9.876 oxaprozin 4614 DB00991 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AE12 PGH2_HUMAN 9.876 furosemide 3440 DB00695 Diuretics.Sodium Potassium Chloride Symporter Inhibitors C03CA01 S12A1_HUMAN AT1A1_HUMAN 9.876 dantrolene 2951 DB01219 Muscle Relaxants, Central M03CA01 RYR1_HUMAN ALBU_HUMAN 9.876 ranitidine 5039 DB00863 Anti-Ulcer Agents.Histamine H2 Antagonists A02BA02.A02BA07 HRH2_HUMAN -0.036 ioversol 3741 Not Available Not Available Not Available Not Available -0.036 iopromide 3736 Not Available Not Available Not Available Not Available -0.036 iopamidol 3734 Not Available Not Available Not Available Not Available -0.036 Hexabrix 320 3742 Not Available Not Available Not Available Not Available -0.036 sodium iothalamate 3737 Not Available Not Available Not Available Not Available -0.036 iohexol 3730 DB01362 Contrast Agents.Contrast Media V08AB02 Not Available -0.036 iodixanol 3724 DB01249 Contrast Media V08AB09 Not Available -0.036 iothalamate 2140 DB00271 Contrast Media V08AA01.V08AA04 Not Available -0.036 iodipamide 3739 DB04711 Contrast Media Not Available ALBU_HUMAN -0.036 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.036 thyroxine 853 DB00509 Antihyperlipidemics C10AX01.H03AA01 Not Available -0.036 5-iodo-2°-deoxyuridine 3687 DB00249 Antiviral Agents.Nucleic Acid Synthesis Inhibitors D06BB01.J05AB02.S01AD01 Not Available -0.102 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available -0.102 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.102 buserelin 42615 Not Available Not Available Not Available Not Available -0.102 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.102 ergotamine 3251 DB00696 Adrenergic alpha-Agonists.Analgesics, Non-Narcotic.Sympatholytics.Vasoconstrictor Agents N02CA01.N02CA02 ADA1A_HUMAN 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN ADA2A_HUMAN DRD2_HUMAN ADA2B_HUMAN SC6A2_HUMAN -0.102 dihydroergotamine 3066 DB00320 Analgesics.Analgesics, Non-Narcotic.Anti-migraine Agents.Dopamine Agonists.Sympatholytics.Vasoconstrictor Agents N02CA01 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.102 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN -0.102 vinblastine 13342 DB00570 Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA01 TBB2_HUMAN JUN_HUMAN MDR1_HUMAN # High scoring drugs (side-effects) 59.532 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN -0.067 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.067 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN -0.067 buserelin 42615 Not Available Not Available Not Available Not Available -0.067 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.067 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.067 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN -0.067 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.067 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN -0.067 buspirone 2477 DB00490 Anti-anxiety Agents.Anxiolytics sedatives and hypnotics.Serotonin Agonists N05BE01 5HT1A_HUMAN DRD2_HUMAN -0.067 warfarin 6691 DB00682 Anticoagulants.Coumarin and Indandione Derivatives.Rodenticides B01AA03 VKOR1_HUMAN THRB_HUMAN VKORL_HUMAN -0.067 tetracycline 5412 DB00759 Anti-Bacterial Agents.Antiprotozoals.Protein Synthesis Inhibitors.Tetracyclines A01AB13.A01AB21.D06AA02.D06AA03.D06AA04.G01AA07.J01AA03.J01AA06.J01AA07.J01AA09.S01AA02.S01AA04.S01AA09.S02AA08.S03AA02 PRIO_HUMAN -0.067 diclofenac 3032 DB00586 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) D11AX18.M01AB05.M02AA15.S01BC03 PGH1_HUMAN PGH2_HUMAN TTHY_HUMAN -0.067 demeclocycline 2983 DB00618 Anti-Bacterial Agents.Tetracyclines D06AA01.J01AA01 Not Available -0.067 clopidogrel 2806 DB00758 Antiplatelet Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors B01AC04 P2Y12_HUMAN CP3A3_HUMAN LYAM3_HUMAN -0.067 oxytetracycline 4645 DB00595 Anti-Bacterial Agents.Tetracyclines D06AA03.G01AA07.J01AA06.S01AA04 Not Available -0.067 oxaliplatin 4609 DB00526 Antineoplastic Agents L01XA03 Not Available -0.067 fluticasone 62924 DB00588 Adrenergic Agents.Anti-Allergic Agents.Anti-inflammatory Agents.Bronchodilator Agents.Dermatologic Agents D07AC17.R01AD08.R03BA05 CBG_HUMAN PA24A_HUMAN GCR_HUMAN -0.067 dihydroergotamine 3066 DB00320 Analgesics.Analgesics, Non-Narcotic.Anti-migraine Agents.Dopamine Agonists.Sympatholytics.Vasoconstrictor Agents N02CA01 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.067 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.067 cyclosporine 2909 DB00091 Antifungal Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Immunomodulatory Agents.Immunosuppressive Agents L04AA01 CAMLG_HUMAN PPIA_HUMAN MDR1_HUMAN CANB2_HUMAN -0.067 capreomycin 3000502 DB00314 Anti-Bacterial Agents.Antibiotics, Antitubercular J04AB30 Not Available -0.067 iothalamate 2140 DB00271 Contrast Media V08AA01.V08AA04 Not Available -0.067 TDF 5481350 DB00300 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF07 Not Available -0.067 rifampicin 5381226 DB01045 Antibiotics.Antibiotics, Antitubercular.Antituberculosis Agents.Enzyme Inhibitors.Leprostatic Agents.Nucleic Acid Synthesis Inhibitors J04AB02 MDR1_HUMAN PXR_HUMAN -0.067 ritonavir 5076 DB00503 Anti-HIV Agents.HIV Protease Inhibitors J05AE03 Not Available -0.067 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.067 sumatriptan 5358 DB00669 Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC01 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT2B_HUMAN -0.067 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.102 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.102 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.102 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.102 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.102 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.102 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.102 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.102 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.102 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.102 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.102 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.102 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.102 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.102 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.102 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.102 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.102 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.102 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.102 DFMO 3009 Not Available Not Available Not Available Not Available -0.102 dicyclomine 3042 DB00804 Anticholinergic Agents.Antimuscarinics.Antispasmodics.Muscarinic Antagonists.Parasympatholytics A03AA07 ACM1_HUMAN -0.102 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.102 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.102 enflurane 3226 DB00228 Anesthetics, Inhalation.General Anesthetics N01AB04 AT2C1_HUMAN NU1M_HUMAN GLRA1_HUMAN GRIA1_HUMAN GBRA1_HUMAN KCNA1_HUMAN ATPD_HUMAN KCMA1_HUMAN -0.102 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.102 5-fluorocytosine 3366 DB01099 Antifungal Agents.Antifungals.Antimetabolites D01AE21.J02AX01 DNMT1_HUMAN -0.102 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG -0.102 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN -0.102 halothane 3562 DB01159 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB01 OPSD_HUMAN IRK6_HUMAN IRK3_HUMAN GBG2_HUMAN NPSR1_HUMAN GRIA1_HUMAN GBRA1_HUMAN GLRA1_HUMAN Q5SQR9_HUMAN AT2C1_HUMAN NU1M_HUMAN KCNN4_HUMAN ATPD_HUMAN ALBU_HUMAN -0.102 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN # Low scoring drugs (side-effects) -0.067 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.067 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.067 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.067 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.067 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.067 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.067 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.067 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.067 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.067 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.067 lactate 612 DB04398 Not Available Not Available Not Available -0.067 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.067 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.067 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.067 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.067 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.067 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.067 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.067 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.067 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.067 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.067 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.067 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.067 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.067 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.067 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.067 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.067 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.067 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available #### Component 51 (Correlation 0.33): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 Nc1cc(N)ccc1 (freq: 14) 0.008 NC1CC(N)CCC1 (freq: 24) # Non null, positive weight on side effects 0.705 cerebral.thrombosis (freq: 9) 0.705 phobia (freq: 9) 0.079 pseudomembranous.colitis (freq: 48) # High scoring drugs (substructures) 7.944 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available 7.944 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available 7.944 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN 7.944 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN 7.944 moxifloxacin 4259 DB00218 Anti-Bacterial Agents.Anti-Infective Agents.Quinolones J01MA14.S01AX22 TOP2A_HUMAN 7.944 lodoxamide 44564 Not Available Not Available Not Available Not Available 7.944 tizanidine 5487 DB00697 Adrenergic alpha-Agonists.Analgesics.Anticonvulsants.Muscle Relaxants.Muscle Relaxants, Central.Parasympatholytics.Skeletal Muscle Relaxants M03BX02 ADA2A_HUMAN 7.944 imatinib 5291 DB00619 Antineoplastic Agents.Protein Kinase Inhibitors L01XE01 ABCG2_HUMAN PGFRB_HUMAN ABL1_HUMAN KIT_HUMAN O43519_HUMAN NTRK1_HUMAN CSF1R_HUMAN MDR1_HUMAN PGFRA_HUMAN DDR1_HUMAN 7.944 brimonidine 2435 DB00484 Adrenergic alpha-Agonists.Antihypertensive Agents.EENT Drugs S01EA05 ADA2A_HUMAN ADA2B_HUMAN ADA2C_HUMAN 7.944 iothalamate 2140 DB00271 Contrast Media V08AA01.V08AA04 Not Available 7.944 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN 7.944 norfloxacin 4539 DB01059 Anti-Bacterial Agents.Anti-Infectives.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA06.S01AX12 TOP2A_HUMAN 7.944 lomefloxacin 3948 DB00978 Anti-Infective Agents.Anti-Infective Agents, Urinary.Antitubercular Agents.Photosensitizing Agents J01MA07.S01AX17 TOP2A_HUMAN 7.944 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.079 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN -0.079 vinblastine 13342 DB00570 Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA01 TBB2_HUMAN JUN_HUMAN MDR1_HUMAN -0.079 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.079 tobramycin 5496 DB00684 Aminoglycosides.Anti-Bacterial Agents J01GB01.S01AA12 Not Available -0.079 streptomycin 5297 DB01082 Aminoglycosides.Anti-Bacterial Agents.Protein Synthesis Inhibitors A07AA04.J01GA01.S01AA15 Not Available -0.079 paromomycin 4689 DB01421 Amebicides.Anti-Bacterial Agents.Antibacterial Agents A07AA06 Not Available -0.079 gentamicin 3467 DB00798 Anti-Bacterial Agents.Protein Synthesis Inhibitors D06AX07.J01GB03.S01AA11.S02AA14.S03AA06 LRP2_HUMAN -0.079 amikacin 2142 DB00479 Aminoglycosides.Anti-Bacterial Agents D06AX12.J01GB06.S01AA21 Not Available -0.079 spectinomycin 2021 DB00919 Anti-Bacterial Agents J01XX04 Not Available -0.079 kanamycin 815 DB01172 Anti-Bacterial Agents.Protein Synthesis Inhibitors A07AA08.J01GB04.S01AA24 Not Available -0.128 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN -0.128 entacapone 4659568 DB00494 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX02 COMT_HUMAN -0.128 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.128 amsacrine 2179 DB00276 Antineoplastic Agents.Intercalating Agents L01XX01 TOP2A_HUMAN KCNH2_HUMAN -0.128 bumetanide 2471 DB00887 Diuretics.Diuretics, Sulfamyl.Sodium Potassium Chloride Symporter Inhibitors C03CA02 S12A1_HUMAN CFTR_HUMAN S12A2_HUMAN S12A4_HUMAN S12A5_HUMAN # High scoring drugs (side-effects) 14.254 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN 14.254 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN 14.254 lomefloxacin 3948 DB00978 Anti-Infective Agents.Anti-Infective Agents, Urinary.Antitubercular Agents.Photosensitizing Agents J01MA07.S01AX17 TOP2A_HUMAN 6.872 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN 6.872 progesterone 4920 DB00396 Contraceptives.Progestins G03AC06.G03DA02.G03DA03.G03DA04.L02AB02 PRGR_HUMAN ESR1_HUMAN CP17A_HUMAN 6.872 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN 6.872 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN 6.872 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN 6.872 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN 6.872 methotrexate 4112 DB00563 Abortifacient Agents.Abortifacient Agents, Nonsteroidal.Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Folic Acid Antagonists.Immunosuppressive Agents.Nucleic Acid Synthesis Inhibitors L01BA01.L04AX03 DYR_HUMAN ALBU_HUMAN 6.872 sumatriptan 5358 DB00669 Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC01 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT2B_HUMAN 6.872 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN 6.872 nabilone 39860 DB00486 Anti-anxiety Agents.Antiemetics A04AD11 CNR2_HUMAN CNR1_HUMAN 6.872 tranexamic acid 5526 DB00302 Antifibrinolytic Agents B02AA02 PLMN_HUMAN TPA_HUMAN 6.872 norethisterone 4536 DB00717 Contraceptives, Oral, Synthetic.Progestins G03AC01 PRGR_HUMAN SHBG_HUMAN 0.187 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 0.187 penicillin G 2349 DB01053 Anti-Bacterial Agents.Penicillins J01CE01.J01CE02.J01CE10.S01AA14 Not Available 0.187 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available 0.187 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available 0.187 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available 0.187 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available 0.187 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available 0.187 ritonavir 5076 DB00503 Anti-HIV Agents.HIV Protease Inhibitors J05AE03 Not Available 0.187 moxifloxacin 4259 DB00218 Anti-Bacterial Agents.Anti-Infective Agents.Quinolones J01MA14.S01AX22 TOP2A_HUMAN 0.187 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available 0.187 norfloxacin 4539 DB01059 Anti-Bacterial Agents.Anti-Infectives.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA06.S01AX12 TOP2A_HUMAN 0.187 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN 0.187 cefditoren 9571074 DB01066 Anti-Bacterial Agents J01DD16 Not Available 0.187 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.128 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.128 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.128 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.128 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.128 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.128 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.128 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.128 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.128 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.128 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.128 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.128 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.128 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.128 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.128 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.128 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.128 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.128 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.128 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.128 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.128 lactate 612 DB04398 Not Available Not Available Not Available -0.128 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.128 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.128 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.128 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.128 abacavir 1971 DB01048 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF06 Not Available -0.128 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.128 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.128 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN # Low scoring drugs (side-effects) -0.161 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.161 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.161 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.161 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.161 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.161 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.161 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.161 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.161 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN -0.161 alpha-methyl-p-tyrosine 3125 DB00765 Enzyme Inhibitors Not Available TY3H_HUMAN -0.161 galactose 206 DB03989 Not Available Not Available Not Available -0.161 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.161 zanamivir 5721 DB00558 Antiviral Agents.Enzyme Inhibitors.Neuraminidase Inhibitors J05AH01 Not Available -0.161 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.161 nalbuphine 4419 DB00844 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AF02 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.161 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.161 apomorphine 2215 DB00714 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists G04BE07.N04BC07 DRD2_HUMAN DRD1_HUMAN DRD4_HUMAN DRD3_HUMAN DRD5_HUMAN D1IP_HUMAN -0.161 trihexyphenidyl 5572 DB00376 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists N04AA01 ACM1_HUMAN -0.161 propoxyphene 10100 DB00647 Analgesics.Analgesics, Opioid.Antitussives.Narcotics N02AC04.N02AC54.N02AC74 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.161 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN -0.161 digoxin 3062 DB00390 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Cardiotonic Agents.Enzyme Inhibitors C01AA02.C01AA05.C01AA08.V03AB24 AT1A1_HUMAN SO1B1_HUMAN -0.161 methylergometrine 4140 DB00353 Oxytocics Not Available DRD1_HUMAN -0.161 meperidine 4058 DB00454 Adjuvants.Adjuvants, Anesthesia.Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists N02AB02 OPRK_HUMAN NMD3A_HUMAN -0.161 cabergoline 2512 DB00248 Antineoplastic Agents.Antiparkinson Agents.Dopamine Agonists G02CB03.N04BC06 DRD2_HUMAN -0.161 amphetamine 3007 DB00182 Adrenergic Agents.Adrenergic Uptake Inhibitors.Amphetamines.Central Nervous System Stimulants.Dopamine Agents.Dopamine Uptake Inhibitors.Sympathomimetics N06BA01.N06BA02 ADA1A_HUMAN ADA2A_HUMAN SC6A3_HUMAN CART_HUMAN TAAR1_HUMAN -0.161 tolterodine 5512 DB01036 Anti-Incontinence Agents.Antispasmodics.Genitourinary Smooth Muscle Relaxants.Muscarinic Antagonists G04BD07 ACM1_HUMAN ACM2_HUMAN ACM3_HUMAN -0.161 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.161 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.161 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN #### Component 69 (Correlation 0.328): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 O-C-N-[#1] (freq: 40) 0.008 O=C-C-C=O (freq: 34) # Non null, positive weight on side effects 0.912 anaphylactoid.purpura (freq: 6) 0.316 onycholysis (freq: 11) 0.26 intertrigo (freq: 2) # High scoring drugs (substructures) 4.642 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available 4.642 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN 4.642 tetracycline 5412 DB00759 Anti-Bacterial Agents.Antiprotozoals.Protein Synthesis Inhibitors.Tetracyclines A01AB13.A01AB21.D06AA02.D06AA03.D06AA04.G01AA07.J01AA03.J01AA06.J01AA07.J01AA09.S01AA02.S01AA04.S01AA09.S02AA08.S03AA02 PRIO_HUMAN 4.642 oxytetracycline 4645 DB00595 Anti-Bacterial Agents.Tetracyclines D06AA03.G01AA07.J01AA06.S01AA04 Not Available 4.642 doxycycline 3161 DB00254 Anti-Bacterial Agents.Antimalarials.Tetracyclines A01AB22.J01AA02 Not Available 4.642 demeclocycline 2983 DB00618 Anti-Bacterial Agents.Tetracyclines D06AA01.J01AA01 Not Available 4.642 cefotetan 50614 DB01330 Anti-Bacterial Agents J01DC05 Not Available 4.642 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available 4.6 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available 4.6 mitomycin C 5746 DB00305 Alkylating Agents.Antibiotics, Antineoplastic.Cross-Linking Reagents.Nucleic Acid Synthesis Inhibitors L01DC03 Not Available 4.6 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN 4.6 ergotamine 3251 DB00696 Adrenergic alpha-Agonists.Analgesics, Non-Narcotic.Sympatholytics.Vasoconstrictor Agents N02CA01.N02CA02 ADA1A_HUMAN 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN ADA2A_HUMAN DRD2_HUMAN ADA2B_HUMAN SC6A2_HUMAN 4.6 dihydroergotamine 3066 DB00320 Analgesics.Analgesics, Non-Narcotic.Anti-migraine Agents.Dopamine Agonists.Sympatholytics.Vasoconstrictor Agents N02CA01 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 4.6 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available 4.6 bleomycin 72467 DB00290 Antibiotics, Antineoplastic.Antimetabolites L01DC01 DNL3_HUMAN DNL1_HUMAN 4.6 mebendazole 4030 DB00643 Antinematodal Agents.Tubulin Modulators P02CA01 Not Available 4.6 albendazole 2082 DB00518 Anthelmintics.Anticestodal Agents.Antiprotozoal Agents.Tubulin Modulators P02CA03 Not Available 4.6 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN 4.6 zafirlukast 5717 DB00549 Anti-Asthmatic Agents.Leukotriene Antagonists R03DC01 CLTR1_HUMAN 4.6 zolmitriptan 5731 DB00315 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC03 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN 4.6 cefoxitin 2637 DB01331 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DC01 Not Available 4.6 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN 4.6 chlorzoxazone 2733 DB00356 Muscle Relaxants, Central M03BB03 KCMA1_HUMAN 4.6 Ly 166548 DB00362 Antibiotics, Antifungal J02AX06 Not Available 4.6 DR7 148192 DB01072 Anti-HIV Agents.HIV Protease Inhibitors.Protease Inhibitors J05AE08 MDR1_HUMAN 4.6 TMC114 213039 DB01264 Antiviral Agents.HIV Protease Inhibitors J05AE10 Not Available 4.6 ritonavir 5076 DB00503 Anti-HIV Agents.HIV Protease Inhibitors J05AE03 Not Available 4.6 fosamprenavir 131536 DB01319 Anti-HIV Agents.HIV Protease Inhibitors.Prodrugs J05AE07 Not Available 4.6 sulfisoxazole 5344 DB00263 Anti-Infective Agents.Anti-Infectives.Sulfonamides J01EB05 Not Available # High scoring drugs (side-effects) 13.864 tetracycline 5412 DB00759 Anti-Bacterial Agents.Antiprotozoals.Protein Synthesis Inhibitors.Tetracyclines A01AB13.A01AB21.D06AA02.D06AA03.D06AA04.G01AA07.J01AA03.J01AA06.J01AA07.J01AA09.S01AA02.S01AA04.S01AA09.S02AA08.S03AA02 PRIO_HUMAN 13.864 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN 11.008 diclofenac 3032 DB00586 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) D11AX18.M01AB05.M02AA15.S01BC03 PGH1_HUMAN PGH2_HUMAN TTHY_HUMAN 11.008 demeclocycline 2983 DB00618 Anti-Bacterial Agents.Tetracyclines D06AA01.J01AA01 Not Available 11.008 clopidogrel 2806 DB00758 Antiplatelet Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors B01AC04 P2Y12_HUMAN CP3A3_HUMAN LYAM3_HUMAN 11.008 oxytetracycline 4645 DB00595 Anti-Bacterial Agents.Tetracyclines D06AA03.G01AA07.J01AA06.S01AA04 Not Available 8.219 capecitabine 60953 DB01101 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Prodrugs L01BC06 TYSY_HUMAN DPYD_HUMAN 5.362 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available 2.733 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN 2.733 ketoprofen 3825 DB01009 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors M01AE03.M01AE17.M02AA10 PGH1_HUMAN PGH2_HUMAN O95742_HUMAN ALBU_HUMAN IL8_HUMAN 2.733 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN 2.733 mitoxantrone 4212 DB01204 Analgesics.Antineoplastic Agents L01DB07 TOP2A_HUMAN ABCG2_HUMAN 2.733 ramipril 5038 DB00178 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA05 ACET_HUMAN ACE_HUMAN 2.733 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN 2.733 piroxicam 4856 DB00554 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors M01AC01.M02AA07.S01BC06 PGH1_HUMAN 2.733 allopurinol 83786 DB00437 Antimetabolites.Enzyme Inhibitors.Enzyme Inhibitors Antimetabolites.Free Radical Scavengers.Gout Suppressants M04AA01 XDH_HUMAN -0.123 15-methyl-PGF2alpha 5229711 DB00429 Abortifacient Agents, Nonsteroidal.Oxytocics G02AD04 PE2R1_HUMAN -0.123 prostacyclin 159 DB01240 Antihypertensive Agents.Platelet Aggregation Inhibitors B01AC09 P2Y12_HUMAN PGH2_HUMAN PI2R_HUMAN -0.123 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN -0.123 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available -0.123 bimatoprost 5311027 DB00905 Antiglaucomic Agents.Antihypertensive Agents S01EE03 PF2R_HUMAN PE2R1_HUMAN PE2R3_HUMAN -0.123 travoprost 5282226 DB00287 Antiglaucoma preparations and miotics.Antihypertensive Agents.Ophthalmologicals.Prostaglandin analogues S01EE04 PF2R_HUMAN -0.123 brinzolamide 68844 DB01194 Antiglaucomic Agents.Carbonic Anhydrase Inhibitors.Ophthalmics S01EC04 CAH1_HUMAN CAH2_HUMAN -0.123 naltrexone 4428 DB00704 Alcohol Antagonists.Anti-craving Agents.Depressants.Narcotic Antagonists.Opiate Antagonists N07BB04 OPRM_HUMAN TNFA_HUMAN OPRK_HUMAN OPRD_HUMAN -0.123 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.123 gemifloxacin 72938 DB01155 Anti-Bacterial Agents J01MA15 Not Available -0.123 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available -0.123 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN -0.123 tPA 5530 DB00752 Anti-anxiety Agents.Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF04 5HT2A_HUMAN AOFB_HUMAN AOFA_HUMAN DRD2_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.219 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.219 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.219 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.219 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.219 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.219 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.219 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.219 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.219 lactate 612 DB04398 Not Available Not Available Not Available -0.219 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.219 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.219 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.219 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.219 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.219 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.219 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.219 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.219 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.219 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.219 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.219 DFMO 3009 Not Available Not Available Not Available Not Available -0.219 dicyclomine 3042 DB00804 Anticholinergic Agents.Antimuscarinics.Antispasmodics.Muscarinic Antagonists.Parasympatholytics A03AA07 ACM1_HUMAN -0.219 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.219 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.219 enflurane 3226 DB00228 Anesthetics, Inhalation.General Anesthetics N01AB04 AT2C1_HUMAN NU1M_HUMAN GLRA1_HUMAN GRIA1_HUMAN GBRA1_HUMAN KCNA1_HUMAN ATPD_HUMAN KCMA1_HUMAN -0.219 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.219 ethosuximide 3291 DB00593 Anticonvulsants.Succinimides N03AD01 CAC1G_HUMAN -0.219 5-fluorocytosine 3366 DB01099 Antifungal Agents.Antifungals.Antimetabolites D01AE21.J02AX01 DNMT1_HUMAN -0.219 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG # Low scoring drugs (side-effects) -0.123 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.123 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.123 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.123 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.123 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.123 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.123 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.123 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.123 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.123 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.123 lactate 612 DB04398 Not Available Not Available Not Available -0.123 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.123 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.123 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.123 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.123 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.123 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.123 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.123 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.123 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.123 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.123 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.123 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.123 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.123 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.123 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.123 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.123 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.123 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available #### Component 74 (Correlation 0.328): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 O=C-C-C-C-C=O (freq: 46) 0.008 O=C-C-C=O (freq: 34) # Non null, positive weight on side effects 0.877 cold.intolerance (freq: 3) 0.454 anaphylactoid.purpura (freq: 6) 0.158 pituitary.adenomas (freq: 4) # High scoring drugs (substructures) 4.316 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available 4.316 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN 4.316 tetracycline 5412 DB00759 Anti-Bacterial Agents.Antiprotozoals.Protein Synthesis Inhibitors.Tetracyclines A01AB13.A01AB21.D06AA02.D06AA03.D06AA04.G01AA07.J01AA03.J01AA06.J01AA07.J01AA09.S01AA02.S01AA04.S01AA09.S02AA08.S03AA02 PRIO_HUMAN 4.316 oxytetracycline 4645 DB00595 Anti-Bacterial Agents.Tetracyclines D06AA03.G01AA07.J01AA06.S01AA04 Not Available 4.316 doxycycline 3161 DB00254 Anti-Bacterial Agents.Antimalarials.Tetracyclines A01AB22.J01AA02 Not Available 4.316 demeclocycline 2983 DB00618 Anti-Bacterial Agents.Tetracyclines D06AA01.J01AA01 Not Available 4.274 cortisone 222786 DB01380 Anti-inflammatory Agents Not Available Not Available 4.274 prednisone 4900 DB00635 Adrenergic Agents.Anti-inflammatory Agents.Antineoplastic Agents.Antineoplastic Agents, Hormonal.Glucocorticoids A07EA03.H02AB07.H02AB15 GCR_HUMAN ANXA1_HUMAN 4.274 nedocromil sodium 50294 DB00716 Anti-Allergic Agents.Anti-Asthmatic Agents.Anti-inflammatory Agents R01AC07.R03BC03.S01GX04 CLTR1_HUMAN CLTR2_HUMAN PD2R_HUMAN HRH1_HUMAN FPR1_HUMAN 4.274 prazosin 4893 DB00457 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Antihypertensive Agents C02CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN 4.274 rifabutin 5361912 DB00615 Anti-Bacterial Agents.Antibiotics, Antitubercular J04AB04 HS90A_HUMAN ENPL_HUMAN 4.274 griseofulvin 3512 DB00400 Antibacterial Agents.Antibiotics, Antifungal D01AA08.D01BA01 Not Available 4.274 ioversol 3741 Not Available Not Available Not Available Not Available 4.274 iopromide 3736 Not Available Not Available Not Available Not Available 4.274 iopamidol 3734 Not Available Not Available Not Available Not Available 4.274 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available 4.274 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN 4.274 buserelin 42615 Not Available Not Available Not Available Not Available 4.274 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 4.274 DDAVP 27991 DB00035 Antidiuretic Agents.Hemostatics.Renal Agents H01BA02 V1AR_HUMAN V1BR_HUMAN 4.274 oxytocin 5771 DB00107 Anti-tocolytic Agents.Labor Induction Agents.Oxytocics H01BB01.H01BB02 NEU1_HUMAN PPCE_HUMAN 4.274 thalidomide 5426 DB01041 Angiogenesis Inhibitors.Immunosuppressive Agents.Leprostatic Agents.Teratogens L04AX02 TNFA_HUMAN NFKB1_HUMAN PGH2_HUMAN 4.274 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN 4.274 isradipine 3784 DB00270 Antihypertensive Agents.Calcium Channel Blockers.Vasodilator Agents C08CA03 CAC2D_HUMAN CAC1C_HUMAN 4.274 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN 4.274 nifedipine 4485 DB01115 Calcium Channel Blockers.Dihydropyridines.Tocolytic Agents.Vasodilator Agents C08CA05 CAC2D_HUMAN 4.274 raltitrexed 104758 DB00293 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Enzyme Inhibitors.Folic Acid Antagonists L01BA03 TYSY_HUMAN 4.274 pemetrexed 60843 DB00642 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Enzyme Inhibitors.Folic Acid Antagonists L01BA04 TYSY_HUMAN DYR_HUMAN O14659_HUMAN PUR2_HUMAN 4.274 nystatin 3468412 DB00646 Anti-Bacterial Agents.Antifungal Agents.Ionophores A07AA02.D01AA01.G01AA01 Not Available # High scoring drugs (side-effects) 20.542 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN 15.008 buspirone 2477 DB00490 Anti-anxiety Agents.Anxiolytics sedatives and hypnotics.Serotonin Agonists N05BE01 5HT1A_HUMAN DRD2_HUMAN 15.008 warfarin 6691 DB00682 Anticoagulants.Coumarin and Indandione Derivatives.Rodenticides B01AA03 VKOR1_HUMAN THRB_HUMAN VKORL_HUMAN 5.434 tetracycline 5412 DB00759 Anti-Bacterial Agents.Antiprotozoals.Protein Synthesis Inhibitors.Tetracyclines A01AB13.A01AB21.D06AA02.D06AA03.D06AA04.G01AA07.J01AA03.J01AA06.J01AA07.J01AA09.S01AA02.S01AA04.S01AA09.S02AA08.S03AA02 PRIO_HUMAN 5.434 diclofenac 3032 DB00586 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) D11AX18.M01AB05.M02AA15.S01BC03 PGH1_HUMAN PGH2_HUMAN TTHY_HUMAN 5.434 demeclocycline 2983 DB00618 Anti-Bacterial Agents.Tetracyclines D06AA01.J01AA01 Not Available 5.434 clopidogrel 2806 DB00758 Antiplatelet Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors B01AC04 P2Y12_HUMAN CP3A3_HUMAN LYAM3_HUMAN 5.434 oxytetracycline 4645 DB00595 Anti-Bacterial Agents.Tetracyclines D06AA03.G01AA07.J01AA06.S01AA04 Not Available 2.258 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 2.258 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN 2.258 buserelin 42615 Not Available Not Available Not Available Not Available 2.258 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.099 oxaliplatin 4609 DB00526 Antineoplastic Agents L01XA03 Not Available -0.099 fluticasone 62924 DB00588 Adrenergic Agents.Anti-Allergic Agents.Anti-inflammatory Agents.Bronchodilator Agents.Dermatologic Agents D07AC17.R01AD08.R03BA05 CBG_HUMAN PA24A_HUMAN GCR_HUMAN -0.099 dihydroergotamine 3066 DB00320 Analgesics.Analgesics, Non-Narcotic.Anti-migraine Agents.Dopamine Agonists.Sympatholytics.Vasoconstrictor Agents N02CA01 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.099 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.099 cyclosporine 2909 DB00091 Antifungal Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Immunomodulatory Agents.Immunosuppressive Agents L04AA01 CAMLG_HUMAN PPIA_HUMAN MDR1_HUMAN CANB2_HUMAN -0.099 capreomycin 3000502 DB00314 Anti-Bacterial Agents.Antibiotics, Antitubercular J04AB30 Not Available -0.099 iothalamate 2140 DB00271 Contrast Media V08AA01.V08AA04 Not Available -0.099 TDF 5481350 DB00300 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF07 Not Available -0.099 rifampicin 5381226 DB01045 Antibiotics.Antibiotics, Antitubercular.Antituberculosis Agents.Enzyme Inhibitors.Leprostatic Agents.Nucleic Acid Synthesis Inhibitors J04AB02 MDR1_HUMAN PXR_HUMAN -0.099 ritonavir 5076 DB00503 Anti-HIV Agents.HIV Protease Inhibitors J05AE03 Not Available -0.099 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.099 sumatriptan 5358 DB00669 Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC01 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT2B_HUMAN -0.099 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.099 tazarotene 5381 DB00799 Dermatologic Agents.Keratolytic Agents.Prodrugs.Teratogens D05AX05 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN -0.099 fluocinolone acetonide 3381 DB00591 Anti-inflammatory Agents.Antipruritics.Glucocorticoids C05AA10.D07AC04.S01BA15 CBG_HUMAN PA24A_HUMAN -0.099 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.099 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.235 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.235 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.235 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.235 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.235 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.235 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.235 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.235 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.235 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.235 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.235 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.235 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.235 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.235 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.235 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.235 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.235 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.235 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.235 DFMO 3009 Not Available Not Available Not Available Not Available -0.235 dicyclomine 3042 DB00804 Anticholinergic Agents.Antimuscarinics.Antispasmodics.Muscarinic Antagonists.Parasympatholytics A03AA07 ACM1_HUMAN -0.235 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.235 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.235 enflurane 3226 DB00228 Anesthetics, Inhalation.General Anesthetics N01AB04 AT2C1_HUMAN NU1M_HUMAN GLRA1_HUMAN GRIA1_HUMAN GBRA1_HUMAN KCNA1_HUMAN ATPD_HUMAN KCMA1_HUMAN -0.235 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.235 5-fluorocytosine 3366 DB01099 Antifungal Agents.Antifungals.Antimetabolites D01AE21.J02AX01 DNMT1_HUMAN -0.235 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG -0.235 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN -0.235 halothane 3562 DB01159 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB01 OPSD_HUMAN IRK6_HUMAN IRK3_HUMAN GBG2_HUMAN NPSR1_HUMAN GRIA1_HUMAN GBRA1_HUMAN GLRA1_HUMAN Q5SQR9_HUMAN AT2C1_HUMAN NU1M_HUMAN KCNN4_HUMAN ATPD_HUMAN ALBU_HUMAN -0.235 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN # Low scoring drugs (side-effects) -0.099 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.099 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.099 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.099 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.099 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.099 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.099 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.099 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.099 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.099 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.099 lactate 612 DB04398 Not Available Not Available Not Available -0.099 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.099 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.099 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.099 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.099 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.099 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.099 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.099 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.099 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.099 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.099 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.099 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.099 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.099 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.099 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.099 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.099 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.099 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available #### Component 81 (Correlation 0.326): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 NC1CCC(N)CC1 (freq: 15) 0.008 N:N-C-[#1] (freq: 20) # Non null, positive weight on side effects 0.501 Pneumocystis.carinii.infection (freq: 1) 0.501 sporotrichosis (freq: 1) 0.501 macroglossia (freq: 1) 0.497 K.deficiency (freq: 1) # High scoring drugs (substructures) 7.677 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available 7.677 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN 7.623 zafirlukast 5717 DB00549 Anti-Asthmatic Agents.Leukotriene Antagonists R03DC01 CLTR1_HUMAN 7.623 mitoxantrone 4212 DB01204 Analgesics.Antineoplastic Agents L01DB07 TOP2A_HUMAN ABCG2_HUMAN 7.623 nitrazepam 4506 DB01595 Anti-anxiety Agents.Anticonvulsants.GABA Modulators.Hypnotics and Sedatives N05CD02.N05CD03 GBRA1_HUMAN 7.623 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN 7.623 brimonidine 2435 DB00484 Adrenergic alpha-Agonists.Antihypertensive Agents.EENT Drugs S01EA05 ADA2A_HUMAN ADA2B_HUMAN ADA2C_HUMAN 7.623 amsacrine 2179 DB00276 Antineoplastic Agents.Intercalating Agents L01XX01 TOP2A_HUMAN KCNH2_HUMAN 7.623 nilutamide 4493 DB00665 Androgen Antagonists.Antineoplastic Agents L02BB02 ADA1A_HUMAN ANDR_HUMAN 7.623 flutamide 3397 DB00499 Androgen Antagonists.Antineoplastic Agents, Hormonal L02BB01 ANDR_HUMAN 7.623 delavirdine 5625 DB00705 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG02 Not Available 7.623 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN 7.623 apraclonidine 2216 DB00964 Adrenergic alpha-Agonists.Antiglaucomic Agents.EENT Drugs.Ophthalmics S01EA03 ADA2A_HUMAN 7.623 linezolid 3929 DB00601 Anti-Infective Agents.Antibacterial Agents.Protein Synthesis Inhibitors J01XX08 Not Available 7.623 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN -0.078 letrozole 3902 DB01006 Antineoplastic Agents.Aromatase Inhibitors L02BG04 ESR1_HUMAN ERBB2_HUMAN CP19A_HUMAN -0.078 cefotetan 50614 DB01330 Anti-Bacterial Agents J01DC05 Not Available -0.078 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.078 cefazolin 2617 DB01327 Anti-Bacterial Agents.Cephalosporins J01DB04 MRP4_HUMAN ALBU_HUMAN PON1_HUMAN -0.078 terconazole 5404 DB00251 Antifungal Agents.Antifungals G01AG02 CP51A_HUMAN -0.078 ribavirin 5064 DB00811 Antimetabolites.Antiviral Agents J05AB04 ENPP1_HUMAN 5NTC_HUMAN IMDH1_HUMAN -0.078 fluconazole 3365 DB00196 Antifungal Agents.Antifungals D01AC15.J02AC01 CP51A_HUMAN -0.078 estazolam 3261 DB01215 Anti-anxiety Agents.Anticonvulsants.GABA Modulators N05CD04 BZRP_HUMAN -0.078 granisetron 3510 DB00889 Antiemetics.Serotonin Antagonists A04AA02 5HT3R_HUMAN 5HT6R_HUMAN -0.078 hydralazine 3637 DB01275 Antihypertensive Agents.Vasodilator Agents C02DB01.C02DB02 AOC3_HUMAN P4HA1_HUMAN -0.078 benzydamine 12555 Not Available Not Available Not Available Not Available -0.078 cefoperazone 2629 DB01329 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD12 ALBU_HUMAN -0.078 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.078 anastrozole 2187 DB01217 Antineoplastic Agents.Antineoplastic Agents, Hormonal.Aromatase Inhibitors L02BG03 CP19A_HUMAN # High scoring drugs (side-effects) 44.718 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN 14.746 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.067 ritonavir 5076 DB00503 Anti-HIV Agents.HIV Protease Inhibitors J05AE03 Not Available -0.067 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN -0.067 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN -0.067 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.067 celecoxib 2662 DB00482 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors L01XX33.M01AH01 PGH2_HUMAN PDPK1_HUMAN -0.067 isosorbide-5-mononitrate 27661 DB01020 Nitrates and Nitrites.Nitric Oxide Donors.Vasodilator Agents C01DA14 ANPRA_HUMAN -0.067 lansoprazole 3883 DB00448 Anti-Infective Agents.Anti-Infectives.Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC03 ATP4A_HUMAN -0.067 atorvastatin 2250 DB01076 Anticholesteremic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA05 PON1_HUMAN CD40L_HUMAN PPARG_HUMAN RHOA_HUMAN PPARA_HUMAN CODA1_HUMAN MCM7_HUMAN MCM6_HUMAN HMDH_HUMAN ANGT_HUMAN TNFA_HUMAN CRP_HUMAN APOB_HUMAN PAI1_HUMAN CP3A3_HUMAN CCL2_HUMAN VEGFA_HUMAN -0.067 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.067 oxaliplatin 4609 DB00526 Antineoplastic Agents L01XA03 Not Available -0.067 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN -0.067 acitretin 41317 DB00459 Keratolytic Agents D05BB02 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN RXRG_HUMAN RXRA_HUMAN ALBU_HUMAN -0.067 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN -0.067 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN -0.067 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.067 5-aminosalicylic acid 4075 DB00244 Anti-Inflammatory Agents, Non-Steroidal A07EC02 PGH1_HUMAN PGH2_HUMAN -0.067 ropivacaine 71273 DB00296 Anesthetics.Anesthetics, Local.Local Anesthetics N01BB09 SC10A_HUMAN -0.067 doxazosin 3157 DB00590 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Anticholesteremic Agents.Antihypertensive Agents.Vasodilator Agents C02CA04 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN -0.067 octreotide 54374 DB00104 Anabolic Agents.Antineoplastic Agents, Hormonal.Gastrointestinal Agents.Hormone Replacement Agents H01CB02 SSR1_HUMAN SSR5_HUMAN NK2R_HUMAN -0.067 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.067 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available -0.067 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN -0.067 dipyridamole 3108 DB00975 Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Vasodilator Agents B01AC07.C01DX20 PDE10_HUMAN PDE5A_HUMAN MDR1_HUMAN PDE4A_HUMAN ADA_HUMAN -0.067 gadoversetamide 444013 DB00538 Contrast Agents.Contrast Media V08CA06 Not Available -0.067 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.067 phenytoin 1775 DB00252 Anticonvulsants N03AB02.N03AB04.N03AB05 SCN5A_HUMAN SCN1A_HUMAN -0.067 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.132 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.132 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.132 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.132 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.132 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.132 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.132 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.132 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.132 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.132 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.132 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.132 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.132 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.132 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.132 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.132 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.132 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.132 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.132 DFMO 3009 Not Available Not Available Not Available Not Available -0.132 dicyclomine 3042 DB00804 Anticholinergic Agents.Antimuscarinics.Antispasmodics.Muscarinic Antagonists.Parasympatholytics A03AA07 ACM1_HUMAN -0.132 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.132 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.132 enflurane 3226 DB00228 Anesthetics, Inhalation.General Anesthetics N01AB04 AT2C1_HUMAN NU1M_HUMAN GLRA1_HUMAN GRIA1_HUMAN GBRA1_HUMAN KCNA1_HUMAN ATPD_HUMAN KCMA1_HUMAN -0.132 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.132 5-fluorocytosine 3366 DB01099 Antifungal Agents.Antifungals.Antimetabolites D01AE21.J02AX01 DNMT1_HUMAN -0.132 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG -0.132 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN -0.132 halothane 3562 DB01159 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB01 OPSD_HUMAN IRK6_HUMAN IRK3_HUMAN GBG2_HUMAN NPSR1_HUMAN GRIA1_HUMAN GBRA1_HUMAN GLRA1_HUMAN Q5SQR9_HUMAN AT2C1_HUMAN NU1M_HUMAN KCNN4_HUMAN ATPD_HUMAN ALBU_HUMAN -0.132 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN # Low scoring drugs (side-effects) -0.067 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.067 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.067 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.067 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.067 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.067 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.067 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.067 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.067 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.067 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.067 lactate 612 DB04398 Not Available Not Available Not Available -0.067 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.067 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.067 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.067 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.067 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.067 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.067 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.067 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.067 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.067 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.067 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.067 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.067 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.067 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.067 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.067 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.067 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.067 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available #### Component 27 (Correlation 0.321): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 Oc1ccc(N)cc1 (freq: 28) 0.008 OC1CCC(N)CC1 (freq: 39) # Non null, positive weight on side effects 0.843 interstitial.lung.disease (freq: 15) 0.537 Defecation.Urgency (freq: 3) 0.008 intestinal.functional.disorder (freq: 1) 0.008 carcinoid.tumors (freq: 1) 0.008 Pneumocystis.carinii.infection (freq: 1) 0.008 sporotrichosis (freq: 1) 0.008 K.deficiency (freq: 1) 0.008 macroglossia (freq: 1) 0.008 rectal.discharge (freq: 1) 0.008 pyoderma.gangrenosum (freq: 1) 0.008 retrolental.fibroplasia (freq: 1) 0.008 rectal.polyp (freq: 1) 0.008 pneumoconiosis (freq: 1) 0.008 idiopathic.nephrotic.syndrome (freq: 1) 0.008 keratoacanthomas (freq: 1) # High scoring drugs (substructures) 5.576 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN 5.576 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available 5.576 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN 5.576 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available 5.576 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN 5.576 prazosin 4893 DB00457 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Antihypertensive Agents C02CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN 5.576 pantoprazole 4679 DB00213 Anti-Ulcer Agents.Proton-pump Inhibitors A02BC02 AT1A1_HUMAN AT12A_HUMAN ATP4A_HUMAN 5.576 omeprazole 4594 DB00338 Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC01.A02BC05 ATP4A_HUMAN 5.576 terconazole 5404 DB00251 Antifungal Agents.Antifungals G01AG02 CP51A_HUMAN 5.576 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available 5.576 ads 5462337 DB01250 Anti-Inflammatory Agents, Non-Steroidal.Gastrointestinal Agents A07EC03 Not Available 5.576 erlotinib 176870 DB00530 Protein Kinase Inhibitors L01XE03 EGFR_HUMAN 5.576 dofetilide 71329 DB00204 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Potassium Channel Blockers C01BD04 KCNK2_HUMAN KCNH2_HUMAN IRK12_HUMAN 5.576 topotecan 5515 DB01030 Antineoplastic Agents.Enzyme Inhibitors L01XX17 TOP1M_HUMAN TOP1_HUMAN ABCG2_HUMAN 5.576 terazosin 5401 DB01162 Adrenergic alpha-Antagonists.Antineoplastic Agents.Platelet Aggregation Inhibitors G04CA03 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN 5.576 ketoconazole 3823 DB01026 Antifungal Agents.Antifungals D01AC08.G01AF11.J02AB02 CP51A_HUMAN 5.576 irinotecan 3750 DB00762 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Enzyme Inhibitors.Parasympathomimetics.Prodrugs.Radiation-Sensitizing Agents L01XX19 TOP1M_HUMAN TOP1_HUMAN 5.576 indomethacin 3715 DB00328 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cardiovascular Agents.Cyclooxygenase Inhibitors.Gout Suppressants.Nonsteroidal Antiinflammatory Agents (NSAIDs).Tocolytic Agents C01EB03.M01AB01 PGH1_HUMAN PGH2_HUMAN 5.576 doxazosin 3157 DB00590 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Anticholesteremic Agents.Antihypertensive Agents.Vasodilator Agents C02CA04 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN 5.576 cinoxacin 2762 DB00827 Anti-Infective Agents J01MB06 Not Available 5.576 alfuzosin 2092 DB00346 Adrenergic alpha-Antagonists.Antihypertensive Agents G04CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN 5.576 acebutolol 1978 DB01193 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents C07AB04 ADRB1_HUMAN 5.576 Bax 216239 DB00398 Anticancer Agents.Antineoplastic Agents.Protein Kinase Inhibitors L01XE05 BRAF1_HUMAN FLT3_HUMAN RAF1_HUMAN VGFR3_HUMAN PGFRB_HUMAN KIT_HUMAN VGFR2_HUMAN 5.576 gefitinib 123631 DB00317 Antineoplastic Agents.Protein Kinase Inhibitors L01XE02 EGFR_HUMAN 5.576 trimetrexate 5582 DB01157 Antibiotics.Antifungal Agents.Antimetabolites, Antineoplastic.Antiprotozoals.Folic Acid Antagonists P01AX07 DYR_HUMAN 5.576 primaquine 4908 DB01087 Antimalarial Agents.Antimalarials.Antiprotozoal Agents P01BA03 HBA_HUMAN 5.576 5-aminosalicylic acid 4075 DB00244 Anti-Inflammatory Agents, Non-Steroidal A07EC02 PGH1_HUMAN PGH2_HUMAN 5.576 quinidine 1065 DB00908 Adrenergic alpha-Antagonists.Anti-Arrhythmia Agents.Antiarrhythmic Agents.Antimalarials.Enzyme Inhibitors.Muscarinic Antagonists C01BA01 SCN5A_HUMAN A1AG1_HUMAN MDR1_HUMAN KCNH2_HUMAN KCNK1_HUMAN KCNK6_HUMAN -0.143 vinblastine 13342 DB00570 Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA01 TBB2_HUMAN JUN_HUMAN MDR1_HUMAN # High scoring drugs (side-effects) 10.104 5-aminosalicylic acid 4075 DB00244 Anti-Inflammatory Agents, Non-Steroidal A07EC02 PGH1_HUMAN PGH2_HUMAN 9.11 bupropion 444 DB01156 Antidepressive Agents.Antidepressive Agents, Second-Generation.Dopamine Uptake Inhibitors N07BA02 SC6A3_HUMAN SC6A2_HUMAN 9.11 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available 6.64 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN 6.64 gefitinib 123631 DB00317 Antineoplastic Agents.Protein Kinase Inhibitors L01XE02 EGFR_HUMAN 6.391 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN 6.391 anagrelide 2182 DB00261 Antithrombotic Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors L01XX35 PDE3A_HUMAN 6.391 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 6.391 oxaliplatin 4609 DB00526 Antineoplastic Agents L01XA03 Not Available 6.391 rapamycin 5040 DB00877 Anti-Bacterial Agents.Antibiotics, Antineoplastic.Antifungal Agents.Antifungals.Immunosuppressive Agents L04AA10 FKB1A_HUMAN 6.391 benazepril 2311 DB00542 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA07 ACET_HUMAN ACE_HUMAN 6.391 leflunomide 3899 DB01097 Adjuvants.Anti-inflammatory Agents.Antineoplastic Agents.Antiparasitic Agents.Antirheumatic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents L04AA13 PYRD_HUMAN LOX5_HUMAN 6.391 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 6.391 ads 5462337 DB01250 Anti-Inflammatory Agents, Non-Steroidal.Gastrointestinal Agents A07EC03 Not Available 6.391 nilutamide 4493 DB00665 Androgen Antagonists.Antineoplastic Agents L02BB02 ADA1A_HUMAN ANDR_HUMAN 6.391 erlotinib 176870 DB00530 Protein Kinase Inhibitors L01XE03 EGFR_HUMAN 6.391 topotecan 5515 DB01030 Antineoplastic Agents.Enzyme Inhibitors L01XX17 TOP1M_HUMAN TOP1_HUMAN ABCG2_HUMAN 6.391 bicalutamide 2375 DB01128 Androgen Antagonists.Antineoplastic Agents L02BB03 ANDR_HUMAN IL6_HUMAN ESR2_HUMAN 0.601 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN 0.103 omeprazole 4594 DB00338 Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC01.A02BC05 ATP4A_HUMAN 0.103 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available 0.103 indomethacin 3715 DB00328 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cardiovascular Agents.Cyclooxygenase Inhibitors.Gout Suppressants.Nonsteroidal Antiinflammatory Agents (NSAIDs).Tocolytic Agents C01EB03.M01AB01 PGH1_HUMAN PGH2_HUMAN 0.103 Bax 216239 DB00398 Anticancer Agents.Antineoplastic Agents.Protein Kinase Inhibitors L01XE05 BRAF1_HUMAN FLT3_HUMAN RAF1_HUMAN VGFR3_HUMAN PGFRB_HUMAN KIT_HUMAN VGFR2_HUMAN -0.145 lithium 28112 DB01356 Not Available D11AX04.N05AN01 IMPA2_HUMAN IMPA1_HUMAN CTNB1_HUMAN GSK3B_HUMAN INPP_HUMAN -0.145 gentamicin 3467 DB00798 Anti-Bacterial Agents.Protein Synthesis Inhibitors D06AX07.J01GB03.S01AA11.S02AA14.S03AA06 LRP2_HUMAN -0.145 memantine 4054 DB01043 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agents.Excitatory Amino Acid Antagonists N06DX01 NMD3A_HUMAN NMDE1_HUMAN NMDE2_HUMAN -0.145 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN -0.145 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN -0.145 methotrexate 4112 DB00563 Abortifacient Agents.Abortifacient Agents, Nonsteroidal.Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Folic Acid Antagonists.Immunosuppressive Agents.Nucleic Acid Synthesis Inhibitors L01BA01.L04AX03 DYR_HUMAN ALBU_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.182 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.182 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.182 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.182 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.182 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.182 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.182 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.182 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.182 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.182 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.182 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.182 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.182 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.182 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.182 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.182 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.182 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.182 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.182 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.182 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.182 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.182 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.182 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.182 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.182 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.182 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.182 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.182 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.182 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN # Low scoring drugs (side-effects) -0.145 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.145 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.145 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.145 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.145 N-0437 57537 Not Available Not Available Not Available Not Available -0.145 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.145 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.145 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.145 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.145 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.145 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.145 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.145 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.145 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.145 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.145 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.145 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.145 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.145 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.145 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.145 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.145 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.145 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.145 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN -0.145 dolasetron 3148 DB00757 Antiemetics.Serotonin Antagonists A04AA04 5HT3R_HUMAN -0.145 rizatriptan 5078 DB00953 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC04 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT4R_HUMAN -0.145 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN -0.145 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN -0.145 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN #### Component 8 (Correlation 0.319): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 S-C:C-C (freq: 106) 0.008 C(~S)(:C) (freq: 107) # Non null, positive weight on side effects 0.903 aplastic.anemia (freq: 132) 0.415 agranulocytosis (freq: 233) 0.091 exfoliative.dermatitis (freq: 155) 0.055 petit.mal (freq: 4) 0.022 hemolytic.anemia (freq: 155) 0.002 leukopenia (freq: 377) # High scoring drugs (substructures) 2.736 ceftazidime 2650 DB00438 Anti-Bacterial Agents J01DD02 Not Available 2.736 cefoxitin 2637 DB01331 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DC01 Not Available 2.736 cefditoren 9571074 DB01066 Anti-Bacterial Agents J01DD16 Not Available 2.736 cefdinir 6398970 DB00535 Anti-Bacterial Agents.Anti-Infectives J01DD15 PERM_HUMAN 2.736 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available 2.736 cefixime 2675 DB00671 Anti-Bacterial Agents.Cephalosporins J01DD08 Not Available 2.736 ceftriaxone 2656 DB01212 Anti-Bacterial Agents.Cephalosporins J01DD04 Not Available 2.736 ceftizoxime 2655 DB01332 Anti-Bacterial Agents.Cephalosporins J01DD07 Not Available 2.736 cephem 2654 DB01415 Anti-Bacterial Agents.Cephalosporins J01DD14 S15A1_HUMAN 2.736 cefotaxime 2631 DB00493 Anti-Bacterial Agents J01DD01 Not Available 2.736 cefepime 2622 DB01413 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DE01 Not Available 2.736 aztreonam 2274 DB00355 Anti-Bacterial Agents J01DF01 Not Available 2.736 sulfasalazine 5353980 DB00795 Anti-Infective Agents.Anti-Inflammatory Agents, Non-Steroidal.Antirheumatic Agents.Gastrointestinal Agents.Sulfonamides A07EC01 THIL_HUMAN XCT_HUMAN 2.736 TMC114 213039 DB01264 Antiviral Agents.HIV Protease Inhibitors J05AE10 Not Available 2.736 fosamprenavir 131536 DB01319 Anti-HIV Agents.HIV Protease Inhibitors.Prodrugs J05AE07 Not Available 2.736 vardenafil 110634 DB00862 Anti-Impotence Agents.Phosphodiesterase Inhibitors.Vasoconstrictor Agents G04BE09 PDE5A_HUMAN 2.736 bosentan 104865 DB00559 Antihypertensive Agents C02KX01 EDNRB_HUMAN EDNRA_HUMAN ABCBB_HUMAN 2.736 raltitrexed 104758 DB00293 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Enzyme Inhibitors.Folic Acid Antagonists L01BA03 TYSY_HUMAN 2.736 brinzolamide 68844 DB01194 Antiglaucomic Agents.Carbonic Anhydrase Inhibitors.Ophthalmics S01EC04 CAH1_HUMAN CAH2_HUMAN 2.736 tipranavir 65027 DB00932 Anti-HIV Agents.HIV Protease Inhibitors J05AE09 Not Available 2.736 tiludronate 60937 DB01133 Antihypocalcemic Agents.Bone Density Conservation Agents.Osteoporosis Prophylactic M05BA05 PTN1_HUMAN 2.736 eprosartan 60879 DB00876 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA02 AGTR1_HUMAN 2.736 tamsulosin 60147 DB00706 Adrenergic alpha-Antagonists.Antineoplastic Agents G04CA02 ADA1A_HUMAN ADA1D_HUMAN ADA1B_HUMAN A1AG1_HUMAN 2.736 cisatracurium 47320 DB00565 Neuromuscular Blocking Agents M03AC11 ACHA2_HUMAN 2.736 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN 2.736 zafirlukast 5717 DB00549 Anti-Asthmatic Agents.Leukotriene Antagonists R03DC01 CLTR1_HUMAN 2.736 teniposide 5396 DB00444 Antineoplastic Agents.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors L01CB02 TOP2A_HUMAN 2.736 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN 2.736 rofecoxib 5090 DB00533 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase 2 Inhibitors.Cyclooxygenase Inhibitors M01AH02 PGH2_HUMAN ELN_HUMAN PGH1_HUMAN # High scoring drugs (side-effects) 3.922 trifluoperazine 5566 DB00831 Antiemetics.Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AB06 DRD2_HUMAN ADA1A_HUMAN ATP4A_HUMAN D1IP_HUMAN 3.922 chlorpromazine 2726 DB00477 Antiemetics.Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AA01 DRD2_HUMAN 5HT2A_HUMAN ALBU_HUMAN 3.922 prochlorperazine 4917 DB00433 Antiemetics.Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Phenothiazines N05AB04 DRD2_HUMAN 5HT2A_HUMAN HRH1_HUMAN DRD1_HUMAN 3.102 ibuprofen 3672 DB01050 Analgesics.Analgesics, Non-Narcotic.Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) C01EB16.G02CC01.M01AE01.M01AE14.M02AA13 PGH1_HUMAN PGH2_HUMAN ALBU_HUMAN 3.102 cefdinir 6398970 DB00535 Anti-Bacterial Agents.Anti-Infectives J01DD15 PERM_HUMAN 3.102 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available 3.102 cefoxitin 2637 DB01331 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DC01 Not Available 3.102 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN 3.102 sulfasalazine 5353980 DB00795 Anti-Infective Agents.Anti-Inflammatory Agents, Non-Steroidal.Antirheumatic Agents.Gastrointestinal Agents.Sulfonamides A07EC01 THIL_HUMAN XCT_HUMAN 3.102 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available 3.102 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available 3.102 diclofenac 3032 DB00586 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) D11AX18.M01AB05.M02AA15.S01BC03 PGH1_HUMAN PGH2_HUMAN TTHY_HUMAN 3.102 naproxen 1302 DB00788 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Gout Suppressants G02CC02.M01AE02.M02AA12 PGH1_HUMAN PGH2_HUMAN 3.102 piroxicam 4856 DB00554 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors M01AC01.M02AA07.S01BC06 PGH1_HUMAN 3.102 oxaprozin 4614 DB00991 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AE12 PGH2_HUMAN 3.102 sulfadiazine 5215 DB00359 Anti-Infective Agents.Anti-Infectives.Antiprotozoal Agents.Antiprotozoals.Coccidiostats D06BA01.J01EC02 Not Available 3.102 sulindac 5352 DB00605 Anti-Inflammatory Agents, Non-Steroidal.Antineoplastic Agents.Cyclooxygenase Inhibitors M01AB02 PDE2A_HUMAN PGH2_HUMAN RASH_HUMAN EGF_HUMAN ALBU_HUMAN MMP2_HUMAN ALDR_HUMAN PGH1_HUMAN MK03_HUMAN PPARD_HUMAN 3.102 indomethacin 3715 DB00328 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cardiovascular Agents.Cyclooxygenase Inhibitors.Gout Suppressants.Nonsteroidal Antiinflammatory Agents (NSAIDs).Tocolytic Agents C01EB03.M01AB01 PGH1_HUMAN PGH2_HUMAN 3.102 furosemide 3440 DB00695 Diuretics.Sodium Potassium Chloride Symporter Inhibitors C03CA01 S12A1_HUMAN AT1A1_HUMAN 3.102 hydrochlorothiazide 3639 DB00999 Antihypertensive Agents.Diuretics.Sodium Chloride Symporter Inhibitors C03AA03 S12A3_HUMAN CAH1_HUMAN CAH2_HUMAN CAH4_HUMAN KCMA1_HUMAN 3.102 chlorothiazide 2720 DB00880 Antihypertensive Agents.Diuretics.Diuretics, Thiazide.Sodium Chloride Symporter Inhibitors C03AA03.C03AA04 S12A3_HUMAN CAH1_HUMAN CAH2_HUMAN CAH4_HUMAN KCMA1_HUMAN 3.102 bendrofluazide 2315 DB00436 Antihypertensive Agents.Diuretics.Diuretics, Thiazide.Sodium Chloride Symporter Inhibitors C03AA01 S12A3_HUMAN CAH1_HUMAN CAH2_HUMAN CAH4_HUMAN KCMA1_HUMAN 3.102 allopurinol 83786 DB00437 Antimetabolites.Enzyme Inhibitors.Enzyme Inhibitors Antimetabolites.Free Radical Scavengers.Gout Suppressants M04AA01 XDH_HUMAN 3.102 olmesartan medoxomil 130881 DB00275 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA08 AGTR1_HUMAN 3.102 chlorpropamide 2727 DB00672 Hypoglycemic Agents.Sulfonylureas A10BB02 IRK1_HUMAN 3.102 silver sulfadiazine 438204 DB05245 Anti-Infective Agents, Local.Antibacterial Agents.Topical Antibiotic Not Available Not Available 3.102 D-penicillamine 4727 DB00859 Antidotes.Antirheumatic Agents.Chelating Agents M01CC01 CASP1_HUMAN KV3G_HUMAN 3.102 mefenamic acid 4044 DB00784 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors M01AG01 PGH2_HUMAN PGH1_HUMAN 3.102 ketorolac 3826 DB00465 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors M01AB15.S01BC05 PGH1_HUMAN PGH2_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.371 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN -0.371 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.371 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.371 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.371 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.371 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.371 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.371 chlordiazepoxide 2712 DB00475 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA02 GBRA1_HUMAN -0.371 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.371 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.371 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.371 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.371 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.371 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.371 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.371 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.371 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.371 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.371 estazolam 3261 DB01215 Anti-anxiety Agents.Anticonvulsants.GABA Modulators N05CD04 BZRP_HUMAN -0.371 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.371 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.371 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.371 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.371 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.371 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.371 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.371 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.371 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.371 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN # Low scoring drugs (side-effects) -0.682 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.682 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN -0.682 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.682 bicarbonate 767 DB01390 Antidiarrheals Not Available Not Available -0.682 lithium 28112 DB01356 Not Available D11AX04.N05AN01 IMPA2_HUMAN IMPA1_HUMAN CTNB1_HUMAN GSK3B_HUMAN INPP_HUMAN -0.682 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.682 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.682 N-0437 57537 Not Available Not Available Not Available Not Available -0.682 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.682 delta 9-tetrahydrocannabinol 2978 DB00470 Analgesics.Analgesics, Non-Narcotic.Antiemetics.Hallucinogens.Psychotropic Drugs A04AD10 CNR1_HUMAN -0.682 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.682 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.682 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.682 baclofen 2284 DB00181 GABA Agonists.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants M03BX01 GABR1_HUMAN GABR2_HUMAN -0.682 butorphanol 2487 DB00611 Analgesics, Opioid.Antitussive Agents.Narcotic Antagonists.Narcotics N02AF01 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.682 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.682 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.682 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.682 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.682 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.682 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN -0.682 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN -0.682 zopiclone 5735 DB01198 Hypnotics and Sedatives N05CF01 BZRP_HUMAN -0.682 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.682 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.682 gadodiamide 60754 DB00225 Contrast Media V08CA03 Not Available -0.682 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.682 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN -0.682 levobunolol 3914 DB01210 Adrenergic beta-Antagonists.EENT Drugs.Sympatholytics S01ED03 ADRB1_HUMAN ADRB2_HUMAN #### Component 100 (Correlation 0.314): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 S(~C)(~H) (freq: 8) 0.008 >= 4 saturated or aromatic carbon-only ring size 6 (freq: 19) # Non null, positive weight on side effects 0.901 Aortic.valve.incompetence (freq: 2) 0.416 atrial.septal.defect (freq: 2) 0.086 red.cell.aplasia (freq: 2) 0.086 lichen (freq: 2) # High scoring drugs (substructures) 10.536 lanreotide 365716 Not Available Not Available Not Available Not Available 10.481 cysteamine 6058 DB00847 Nephropathic cystinosis therapy.Radiation-Protective Agents A16AA04 SMS_HUMAN 10.481 D-penicillamine 4727 DB00859 Antidotes.Antirheumatic Agents.Chelating Agents M01CC01 CASP1_HUMAN KV3G_HUMAN 10.481 DMP 3080 Not Available Not Available Not Available Not Available 10.481 mesna 598 DB01181 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Immunosuppressive Agents L01AA06 DNMT1_HUMAN 10.481 N-acetylcysteine 581 DB06151 Antiviral Agents.Expectorants.Free Radical Scavengers Not Available Not Available 10.481 montelukast 5311297 DB00471 Anti-Asthmatic Agents.Antiarrhythmic Agents.Leukotriene Antagonists R03DC03 CLTR1_HUMAN LOX5_HUMAN 10.481 captopril 2550 DB01197 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA01 ACET_HUMAN ALBU_HUMAN AT1A1_HUMAN ACE_HUMAN -0.041 vancomycin 5651 DB00512 Anti-Bacterial Agents.Glycopeptide antibacterials A07AA09.J01XA01 Not Available -0.041 memantine 4054 DB01043 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agents.Excitatory Amino Acid Antagonists N06DX01 NMD3A_HUMAN NMDE1_HUMAN NMDE2_HUMAN -0.041 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.041 N-trifluoroacetyladriamycin-14-valerate 41744 DB00385 Antineoplastic Agents L01DB09 TOP2A_HUMAN -0.041 idarubicin 3685 DB01177 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB06 TOP2A_HUMAN -0.041 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN -0.041 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN -0.041 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN -0.041 telmisartan 65999 DB00966 Angiotensin II Type 1 Receptor Blockers.Angiotensin-converting Enzyme Inhibitors C09CA07 AGTR1_HUMAN -0.041 Ly 166548 DB00362 Antibiotics, Antifungal J02AX06 Not Available -0.041 adapalene 60164 DB00210 Anti-Inflammatory Agents, Non-Steroidal.Dermatologic Agents D10AD03 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN RXRG_HUMAN RXRA_HUMAN -0.041 doxacurium 60169 DB01334 Neuromuscular Nondepolarizing Agents M03AC07 ACHA2_HUMAN ACM2_HUMAN -0.041 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN -0.041 cisatracurium 47320 DB00565 Neuromuscular Blocking Agents M03AC11 ACHA2_HUMAN -0.041 mivacurium 104803 DB01226 Neuromuscular Nondepolarizing Agents M03AC10 ACHA2_HUMAN ACM2_HUMAN -0.041 atracurium 47319 DB00732 Neuromuscular Nondepolarizing Agents.Nicotinic Antagonists M03AC04.M03AC11 ACHA2_HUMAN -0.041 maprotiline 4011 DB00934 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Second-Generation N06AA21 HRH1_HUMAN SC6A2_HUMAN ADA1A_HUMAN AOFB_HUMAN -0.041 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.096 tiotropium 60831 DB01409 Anticholinergic Agents.Bronchodilator Agents.Cholinergic Antagonists.Muscarinic Antagonists.Parasympatholytics R03BB04 ACM3_HUMAN -0.096 trospium chloride 5596 DB00209 Analgesics.Parasympatholytics G04BD09 ACM1_HUMAN -0.096 Buscopan 3636 DB00747 Adjuvants.Adjuvants, Anesthesia.Antimuscarinics.Antispasmodics.Cholinergic Antagonists.Muscarinic Antagonists.Mydriatics A03BB01.A03BB03.A04AD01.N05CM05.S01FA02.S01FA03 ACM1_HUMAN # High scoring drugs (side-effects) 27.707 lanreotide 365716 Not Available Not Available Not Available Not Available 18.927 celecoxib 2662 DB00482 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors L01XX33.M01AH01 PGH2_HUMAN PDPK1_HUMAN 8.71 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN 3.536 D-penicillamine 4727 DB00859 Antidotes.Antirheumatic Agents.Chelating Agents M01CC01 CASP1_HUMAN KV3G_HUMAN 1.733 chloroquine 2719 DB00608 Amebicides.Antimalarials.Antirheumatic Agents P01BA01.P01BA02 HBA_HUMAN TNFA_HUMAN TLR9_HUMAN GSTA2_HUMAN 1.733 lamotrigine 3878 DB00555 Analgesics.Anticonvulsants.Antidepressants.Antimanic Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX09 SCN5A_HUMAN SCN1A_HUMAN SCN2A_HUMAN SCN3A_HUMAN SCN4A_HUMAN SCN8A_HUMAN SCN9A_HUMAN DYR_HUMAN -0.071 tiotropium 60831 DB01409 Anticholinergic Agents.Bronchodilator Agents.Cholinergic Antagonists.Muscarinic Antagonists.Parasympatholytics R03BB04 ACM3_HUMAN -0.071 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.071 paroxetine 4691 DB00715 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB05 SC6A4_HUMAN SC6A2_HUMAN 5HT2A_HUMAN -0.071 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.071 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.071 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.071 topiramate 5514 DB00273 Anti-Obesity Agents.Anticonvulsants.Neuroprotective Agents N03AX11 GBRA1_HUMAN SCN1A_HUMAN CAH2_HUMAN CAH4_HUMAN GRIK1_HUMAN -0.071 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.071 capecitabine 60953 DB01101 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Prodrugs L01BC06 TYSY_HUMAN DPYD_HUMAN -0.071 verapamil 2520 DB00661 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Calcium Channel Blockers.Calcium-channel blocking agents.Vasodilator Agents C08DA01 CCG1_HUMAN CACB2_HUMAN KCNH2_HUMAN CAC1S_HUMAN CAC1C_HUMAN CAC1I_HUMAN SCN5A_HUMAN CAH1_HUMAN IRK11_HUMAN CACB4_HUMAN CAC1G_HUMAN CAC1F_HUMAN CACB3_HUMAN CAC1D_HUMAN CACB1_HUMAN -0.071 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.071 paclitaxel 4666 DB01229 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CD01 BCL2_HUMAN TBB1_HUMAN -0.071 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN -0.071 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.071 naltrexone 4428 DB00704 Alcohol Antagonists.Anti-craving Agents.Depressants.Narcotic Antagonists.Opiate Antagonists N07BB04 OPRM_HUMAN TNFA_HUMAN OPRK_HUMAN OPRD_HUMAN -0.071 morphine 4253 DB00295 Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists D10AX30.G04BE07.N02AA01.N02AA04.N02AA09.N04BC07.R05DA01.R05DA05.S01XA06 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.071 hydromorphone 3648 DB00327 Analgesics, Opioid.Narcotics N02AA03 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.071 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN -0.071 hydralazine 3637 DB01275 Antihypertensive Agents.Vasodilator Agents C02DB01.C02DB02 AOC3_HUMAN P4HA1_HUMAN -0.071 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.071 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.071 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.071 maprotiline 4011 DB00934 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Second-Generation N06AA21 HRH1_HUMAN SC6A2_HUMAN ADA1A_HUMAN AOFB_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.096 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.096 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.096 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.096 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.096 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.096 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.096 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available -0.096 minoxidil 4201 DB00350 Antihypertensive Agents.Vasodilator Agents C02DC01.D11AX01 IRK1_HUMAN PGH1_HUMAN PLOD1_HUMAN -0.096 penciclovir 4725 DB00299 Antiviral Agents D06BB06.J05AB13 Not Available -0.096 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.096 Tadenan 12620 DB00632 Antiviral Agents.Dermatologicals D06BB11 Not Available -0.096 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -0.096 FTC 60877 DB00879 Anti-HIV Agents.Antiviral Agents J05AF09 Not Available -0.096 betahistine 2366 Not Available Not Available Not Available Not Available -0.096 amrinone 3698 DB01427 Calcium Channel Blockers.Cardiotonic Agents.Phosphodiesterase Inhibitors.Vasodilator Agents C01CE01 PDE4B_HUMAN TNFA_HUMAN PDE3A_HUMAN -0.096 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.096 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.096 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.096 gemcitabine 3461 DB00441 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents.Radiation-Sensitizing Agents L01BC05 RIR1_HUMAN KCY_HUMAN TYSY_HUMAN -0.096 oseltamivir 4603 DB00198 Antiviral Agents.Enzyme Inhibitors J05AH02 NEUR1_HUMAN -0.096 valacyclovir 5647 DB00577 Antiviral Agents.Prodrugs J05AB11 Not Available -0.096 ethylenediaminetetraacetic acid 6049 DB00974 Anticoagulants.Chelating Agents.Food Additives V03AB03 Not Available -0.096 acarbose 41774 DB00284 Enzyme Inhibitors.Hypoglycemic Agents A10BF01 MGA_HUMAN LYAG_HUMAN SUIS_HUMAN AMYP_HUMAN -0.096 miglitol 51577 DB00491 Anti-Bacterial Agents.Enzyme Inhibitors.Hypoglycemic Agents A10BF02 MGA_HUMAN -0.096 N-butyldeoxynojirimycin 51634 DB00419 Anti-HIV Agents.Enzyme Inhibitors A16AX06 CEGT_HUMAN -0.096 valganciclovir 64147 DB01610 Antiviral Agents Not Available Not Available -0.096 gadobutrol 72057 Not Available Not Available Not Available Not Available -0.096 famotidine 3325 DB00927 Anti-Ulcer Agents.Histamine H2 Antagonists A02BA03 HRH2_HUMAN -0.096 chlorpropamide 2727 DB00672 Hypoglycemic Agents.Sulfonylureas A10BB02 IRK1_HUMAN # Low scoring drugs (side-effects) -0.071 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.071 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.071 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.071 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.071 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.071 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.071 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.071 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.071 lactate 612 DB04398 Not Available Not Available Not Available -0.071 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.071 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.071 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.071 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.071 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.071 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.071 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.071 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.071 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.071 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.071 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.071 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.071 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.071 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.071 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.071 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.071 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available -0.071 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.071 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.071 fluorometholone 3384 DB00324 Anti-Allergic Agents.Anti-inflammatory Agents.Glucocorticoids C05AA06.D07AB06.D07XB04.D10AA01.S01BA07.S01CB05 PA24A_HUMAN CBG_HUMAN #### Component 1 (Correlation 0.312): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 C(~H)(:C) (freq: 603) 0.008 C(~H)(:C)(:C) (freq: 579) # Non null, positive weight on side effects 0.955 palpitations (freq: 321) 0.195 dizziness (freq: 616) 0.183 constipation (freq: 459) 0.119 somnolence (freq: 469) 0.036 dry.mouth (freq: 374) # High scoring drugs (substructures) 0.693 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available 0.693 aliskiren 5493444 DB01258 Antihypertensive Agents C09XA02 RENI_HUMAN ANGT_HUMAN 0.693 ICL670 5493381 DB01609 Iron Chelating Agents Not Available Not Available 0.693 tegaserod 5487301 DB01079 Gastrointestinal Agents.Serotonin Agonists A03AE02 5HT1D_HUMAN 5HT4R_HUMAN 5HT1A_HUMAN SC6A4_HUMAN 5HT2B_HUMAN 0.693 ads 5462337 DB01250 Anti-Inflammatory Agents, Non-Steroidal.Gastrointestinal Agents A07EC03 Not Available 0.693 verteporfin 5362420 DB00460 Antineoplastic Agents.Antineovascularisation Agents.Photosensitizing Agents S01LA01 Not Available 0.693 balsalazide 5362070 DB01014 Anti-Inflammatory Agents, Non-Steroidal.Anti-Ulcer Agents.Gastrointestinal Agents A07EC04 PGH1_HUMAN PGH2_HUMAN 0.693 sulfasalazine 5353980 DB00795 Anti-Infective Agents.Anti-Inflammatory Agents, Non-Steroidal.Antirheumatic Agents.Gastrointestinal Agents.Sulfonamides A07EC01 THIL_HUMAN XCT_HUMAN 0.693 SU11248 5329102 DB01268 Angiogenesis Inhibitors.Antineoplastic Agents L01XE04 PGFRB_HUMAN VGFR1_HUMAN VGFR2_HUMAN VGFR3_HUMAN KIT_HUMAN FLT3_HUMAN CSF1R_HUMAN PGFRA_HUMAN RET_HUMAN 0.693 montelukast 5311297 DB00471 Anti-Asthmatic Agents.Antiarrhythmic Agents.Leukotriene Antagonists R03DC03 CLTR1_HUMAN LOX5_HUMAN 0.693 eptifibatide 5311082 DB00063 Anticoagulants.Antiplatelet Agents.Platelet Aggregation Inhibitors B01AC16 Q12806_HUMAN 0.693 caspofungin 5311039 DB00520 Antifungal Agents.Antifungals J02AX04 Not Available 0.693 bimatoprost 5311027 DB00905 Antiglaucomic Agents.Antihypertensive Agents S01EE03 PF2R_HUMAN PE2R1_HUMAN PE2R3_HUMAN 0.693 travoprost 5282226 DB00287 Antiglaucoma preparations and miotics.Antihypertensive Agents.Ophthalmologicals.Prostaglandin analogues S01EE04 PF2R_HUMAN 0.693 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available 0.693 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN 0.693 entacapone 4659568 DB00494 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX02 COMT_HUMAN 0.693 hydroxocobalamin 4479097 DB00200 Anti-anemic Agents.Hematinics.Nutritional Supplement.Vitamin B Complex B03BA03.V03AB33 MMAC_HUMAN TCO2_HUMAN MMAA_HUMAN AMNLS_HUMAN TCO1_HUMAN MUTA_HUMAN MTRR_HUMAN MMAB_HUMAN METH_HUMAN CUBN_HUMAN 0.693 rosuvastatin 4475485 DB01098 Anticholesteremic Agents.HMG-CoA Reductase Inhibitors.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA07 HMDH_HUMAN NOS3_HUMAN ABCG2_HUMAN 0.693 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN 0.693 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN 0.693 dasatinib 3062316 DB01254 Protein Kinase Inhibitors L01XE06 STA5B_HUMAN ABL1_HUMAN ABL2_HUMAN SRC_HUMAN FYN_HUMAN LCK_HUMAN YES_HUMAN KIT_HUMAN PGFRB_HUMAN EPHA2_HUMAN 0.693 telithromycin 3002190 DB00976 Anti-Bacterial Agents.Ketolides J01FA15 CP3A3_HUMAN 0.693 ethionamide 2761171 DB00609 Antitubercular Agents.Fatty Acid Synthesis Inhibitors.Leprostatic Agents J04AD03 Not Available 0.693 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available 0.693 Gd-EOB-DTPA 450096 Not Available Not Available Not Available Not Available 0.693 nateglinide 443871 DB00731 Hypoglycemic Agents.Meglitinides A10BX03 IRK1_HUMAN ABCC8_HUMAN IRK11_HUMAN 0.693 silver sulfadiazine 438204 DB05245 Anti-Infective Agents, Local.Antibacterial Agents.Topical Antibiotic Not Available Not Available 0.693 lanreotide 365716 Not Available Not Available Not Available Not Available # High scoring drugs (side-effects) 1.73 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available 1.73 paricalcitol 5281104 DB00910 Not Available A11CC07 VDR_HUMAN 1.73 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN 1.73 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN 1.73 telithromycin 3002190 DB00976 Anti-Bacterial Agents.Ketolides J01FA15 CP3A3_HUMAN 1.73 mycophenolic acid 508230 DB01024 Antibiotics, Antineoplastic.Enzyme Inhibitors L04AA06 IMDH2_HUMAN IMDH1_HUMAN IMDH2_CRIGR 1.73 gadoversetamide 444013 DB00538 Contrast Agents.Contrast Media V08CA06 Not Available 1.73 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN 1.73 varenicline 170361 DB01273 Nicotinic Agonists N07BA03 ACHA4_HUMAN ACHA7_HUMAN 1.73 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available 1.73 aprepitant 151165 DB00673 Antiemetics A04AD12 NK1R_HUMAN 1.73 DR7 148192 DB01072 Anti-HIV Agents.HIV Protease Inhibitors.Protease Inhibitors J05AE08 MDR1_HUMAN 1.73 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available 1.73 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 1.73 O-desmethylvenlafaxine 125017 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 1.73 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN 1.73 9-hydroxyrisperidone 115237 DB01267 Antipsychotic Agents N05AX13 DRD2_HUMAN 5HT2A_HUMAN 1.73 bosentan 104865 DB00559 Antihypertensive Agents C02KX01 EDNRB_HUMAN EDNRA_HUMAN ABCBB_HUMAN 1.73 moexipril 91270 DB00691 Angiotensin-converting Enzyme Inhibitors C09AA13 ACET_HUMAN ACE_HUMAN ACE2_HUMAN 1.73 eletriptan 77993 DB00216 Anti-inflammatory Agents.Anti-migraine Agents.Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC06 5HT1D_HUMAN 5HT7R_HUMAN 5HT1A_HUMAN 5HT1E_HUMAN 5HT2B_HUMAN 5HT1F_HUMAN 5HT1B_HUMAN 1.73 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN 1.73 gemifloxacin 72938 DB01155 Anti-Bacterial Agents J01MA15 Not Available 1.73 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN 1.73 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available 1.73 acamprosate 71158 DB00659 Alcohol Deterrents N07BB03 NMD3A_HUMAN MGR5_HUMAN MGR1_HUMAN MGR2_HUMAN MGR3_HUMAN 1.73 telmisartan 65999 DB00966 Angiotensin II Type 1 Receptor Blockers.Angiotensin-converting Enzyme Inhibitors C09CA07 AGTR1_HUMAN 1.73 trovafloxacin 62959 DB00685 Anti-Infective Agents.Anti-Infectives.Fluoroquinolones J01MA13 TOP2A_HUMAN 1.73 eprosartan 60879 DB00876 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA02 AGTR1_HUMAN 1.73 duloxetine 60835 DB00476 Adrenergic Uptake Inhibitors.Antidepressive Agents.Dopamine Uptake Inhibitors.Serotonin Uptake Inhibitors N06AX21 SC6A4_HUMAN SC6A3_HUMAN SC6A2_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -1.465 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -1.465 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -1.465 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -1.465 PGE2 158 DB00917 Oxytocics.Prostaglandins G02AD02 PE2R2_HUMAN PE2R1_HUMAN PE2R4_HUMAN PE2R3_HUMAN -1.465 prostacyclin 159 DB01240 Antihypertensive Agents.Platelet Aggregation Inhibitors B01AC09 P2Y12_HUMAN PGH2_HUMAN PI2R_HUMAN -1.465 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -1.465 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -1.465 adenosine 191 DB00640 Analgesics.Anti-Arrhythmia Agents.Antiarrhythmic Agents.Cardiac drugs.Vasodilator Agents C01EB10 ADCY1_HUMAN TNFA_HUMAN AA3R_HUMAN -1.465 galactose 206 DB03989 Not Available Not Available Not Available -1.465 prostaglandin E1 214 DB00770 Fibrinolytic Agents.Platelet Aggregation Inhibitors.Vasodilator Agents C01EA01.G04BE01 PE2R2_HUMAN PE2R1_HUMAN -1.465 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -1.465 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -1.465 calcium 271 DB01373 Not Available A01AD11.A02AC01.A02AC02.A06AC08.A07XA03.A11GA01.A11HA31.A12AA01.A12AA02.A12AA03.A12AA04.A12AA05.A12AA06.A12AA07.A12AA08.A12AA09.A12AA10.A12AA11.A12AA12.A12AA20.A12AA30.B01AC08.B02BC08.B05XA07.C05BX01.D03AX04.D11AX03.G04BA03.J04AA03.N02BA15.N07BB02.R01AX01.V03AE01.V03AF03.V03AF04.V08AC10 S100B_HUMAN ICAL_HUMAN COMP_HUMAN CALM_HUMAN -1.465 cycloserine 401 DB00260 Anti-Infective Agents, Urinary.Antibiotics.Antibiotics, Antitubercular.Antimetabolites J04AB01 Not Available -1.465 mannitol 453 DB00742 Diuretics, Osmotic.Sweetening Agents A06AD16.B05BC01.B05CX04.V08AC04 Not Available -1.465 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -1.465 N-acetylcysteine 581 DB06151 Antiviral Agents.Expectorants.Free Radical Scavengers Not Available Not Available -1.465 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -1.465 mesna 598 DB01181 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Immunosuppressive Agents L01AA06 DNMT1_HUMAN -1.465 lactate 612 DB04398 Not Available Not Available Not Available -1.465 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -1.465 polyglutamine 738 DB00130 Dietary supplement.Micronutrient.Non-Essential Amino Acids B05XB02 PUR1_HUMAN S38A3_HUMAN PUR4_HUMAN TGM5_HUMAN GATB_HUMAN GFPT2_HUMAN TGM3L_HUMAN GLNA_HUMAN TGM1_HUMAN PYR1_HUMAN F13A_HUMAN SYQ_HUMAN TGM4_HUMAN TGM3_HUMAN NADE1_HUMAN TGM7_HUMAN LAT2_HUMAN AAAT_HUMAN GUAA_HUMAN ASNS_HUMAN KAT1_HUMAN GLSL_HUMAN GLSK_HUMAN PYRG1_HUMAN TGM2_HUMAN -1.465 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -1.465 bicarbonate 767 DB01390 Antidiarrheals Not Available Not Available -1.465 heparin 772 DB01109 Anticoagulants.Fibrinolytic Agents.Heparins B01AB01.B01AB05.C05BA01.C05BA03.S01XA09.S01XA14 ANT3_HUMAN THRB_HUMAN FA10_HUMAN LYAM3_HUMAN HPSE_HUMAN FA9_HUMAN -1.465 iodine 807 Not Available Not Available Not Available Not Available -1.465 kanamycin 815 DB01172 Anti-Bacterial Agents.Protein Synthesis Inhibitors A07AA08.J01GB04.S01AA24 Not Available -1.465 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -1.465 phosphate 1003 DB02831 Not Available Not Available DCXR_HUMAN # Low scoring drugs (side-effects) -1.358 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -1.358 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -1.358 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -1.358 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -1.358 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -1.358 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -1.358 chloramphenicol 298 DB00446 Anti-Bacterial Agents.Protein Synthesis Inhibitors D06AX02.D10AF03.G01AA05.J01BA01.S01AA01.S02AA01.S03AA08 DAF_HUMAN -1.358 N-acetylcysteine 581 DB06151 Antiviral Agents.Expectorants.Free Radical Scavengers Not Available Not Available -1.358 lactate 612 DB04398 Not Available Not Available Not Available -1.358 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -1.358 heparin 772 DB01109 Anticoagulants.Fibrinolytic Agents.Heparins B01AB01.B01AB05.C05BA01.C05BA03.S01XA09.S01XA14 ANT3_HUMAN THRB_HUMAN FA10_HUMAN LYAM3_HUMAN HPSE_HUMAN FA9_HUMAN -1.358 kanamycin 815 DB01172 Anti-Bacterial Agents.Protein Synthesis Inhibitors A07AA08.J01GB04.S01AA24 Not Available -1.358 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -1.358 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -1.358 norepinephrine 951 DB00368 Adrenergic alpha-Agonists.Sympathomimetics.Vasoconstrictor Agents C01CA03.G02BA03.G03AC03 ADRB2_HUMAN ADRB3_HUMAN PH4H_HUMAN SC6A2_HUMAN ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN ADA2A_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADRB1_HUMAN -1.358 pyrazinamide 1046 DB00339 Antitubercular Agents J04AK01 FAS_HUMAN -1.358 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -1.358 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -1.358 alendronate 2088 DB00630 Antihypocalcemic Agents.Antiresorptives.Bisphosphonates.Bone Density Conservation Agents M05BA04 FPPS_HUMAN PTN4_HUMAN -1.358 ambenonium 2131 DB01122 Antiarrhythmic Agents.Antimyasthenics N07AA30 ACES_HUMAN -1.358 amcinonide 2133 DB00288 Corticosteroids, topical D07AC11 GCR_HUMAN ANXA1_HUMAN -1.358 amikacin 2142 DB00479 Aminoglycosides.Anti-Bacterial Agents D06AX12.J01GB06.S01AA21 Not Available -1.358 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -1.358 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -1.358 ampicillin 2173 DB00415 Anti-Bacterial Agents.Penicillins J01CA01.J01CA02.J01CA06.J01CA14.J01CA15.S01AA19 Not Available -1.358 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -1.358 argatroban 2232 DB00278 Anticoagulants.Platelet Aggregation Inhibitors B01AE03 THRB_HUMAN -1.358 azathioprine 2265 DB00993 Antimetabolites.Antimetabolites, Antineoplastic.Antirheumatic Agents.Immunosuppressive Agents L04AX01 AMPD3_HUMAN HPRT_HUMAN PUR1_HUMAN IMDH1_HUMAN IMDH2_HUMAN GUAA_HUMAN GMPR1_HUMAN GMPR2_HUMAN PUR8_HUMAN B1AQM5_HUMAN AMPD1_HUMAN AMPD2_HUMAN -1.358 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN #### Component 62 (Correlation 0.297): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 1 any ring size 3 (freq: 25) 0.008 >= 1 saturated or aromatic carbon-only ring size 3 (freq: 15) # Non null, positive weight on side effects 0.985 elevated.serum.cholesterol (freq: 3) 0.114 megacolon (freq: 8) 0.043 hepatitis.C.antibody.positive (freq: 1) 0.043 back.stiffness (freq: 1) 0.043 cervical.adenitis (freq: 1) 0.043 obsessive.compulsive.disorder (freq: 1) 0.043 night.cramps (freq: 1) 0.043 wrist.pain (freq: 1) 0.043 dacryocystitis (freq: 1) 0.043 Legionella (freq: 1) 0.043 cystic.acne (freq: 1) # High scoring drugs (substructures) 5.933 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available 5.933 cyproterone 3015 DB04839 Androgen Antagonists Not Available ANDR_HUMAN 5.933 abacavir 1971 DB01048 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF06 Not Available 5.933 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN 5.933 moxifloxacin 4259 DB00218 Anti-Bacterial Agents.Anti-Infective Agents.Quinolones J01MA14.S01AX22 TOP2A_HUMAN 5.933 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN 5.933 naltrexone 4428 DB00704 Alcohol Antagonists.Anti-craving Agents.Depressants.Narcotic Antagonists.Opiate Antagonists N07BB04 OPRM_HUMAN TNFA_HUMAN OPRK_HUMAN OPRD_HUMAN 5.933 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN 5.933 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available 5.933 calcipotriol 2522 DB02300 Antipsoriatic Agents.Dermatologic Agents.Vitamin D3 Receptor inhibitor Not Available VDR_HUMAN 5.933 gemifloxacin 72938 DB01155 Anti-Bacterial Agents J01MA15 Not Available 5.933 trovafloxacin 62959 DB00685 Anti-Infective Agents.Anti-Infectives.Fluoroquinolones J01MA13 TOP2A_HUMAN 5.933 permethrin 40159 DB04930 Enzyme Inhibitors.Insecticides Not Available Not Available 5.933 tPA 5530 DB00752 Anti-anxiety Agents.Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF04 5HT2A_HUMAN AOFB_HUMAN AOFA_HUMAN DRD2_HUMAN 5.933 betaxolol 2369 DB00195 Adrenergic beta-Antagonists.Antihypertensive Agents.EENT Drugs.Sympatholytics C07AB05.S01ED02 ADRB1_HUMAN 5.871 thiotepa 5453 DB04572 Not Available Not Available Not Available 5.871 eplerenone 150310 DB00700 Aldosterone Antagonists.Antihypertensive Agents C03DA04 MCR_HUMAN 5.871 tiotropium 60831 DB01409 Anticholinergic Agents.Bronchodilator Agents.Cholinergic Antagonists.Muscarinic Antagonists.Parasympatholytics R03BB04 ACM3_HUMAN 5.871 fosfomycin 3417 DB00828 Anti-Bacterial Agents J01XX01 Not Available 5.871 mitomycin C 5746 DB00305 Alkylating Agents.Antibiotics, Antineoplastic.Cross-Linking Reagents.Nucleic Acid Synthesis Inhibitors L01DC03 Not Available 5.871 mupirocin 4264 DB00410 Anti-Bacterial Agents.Antibiotics.Protein Synthesis Inhibitors D06AX09.R01AX06 Not Available 5.871 Buscopan 3636 DB00747 Adjuvants.Adjuvants, Anesthesia.Antimuscarinics.Antispasmodics.Cholinergic Antagonists.Muscarinic Antagonists.Mydriatics A03BB01.A03BB03.A04AD01.N05CM05.S01FA02.S01FA03 ACM1_HUMAN 5.871 sevelamer 3085017 DB00658 Phosphate Binders V03AE02 Not Available 5.871 colesevelam hydrochloride 160051 DB00930 Anticholesteremic Agents.Bile acid sequestrants C10AC04 Not Available 5.871 colestipol 62816 DB00375 Anion Exchange Resins.Antilipemic Agents C10AC02 Not Available -0.171 oxaliplatin 4609 DB00526 Antineoplastic Agents L01XA03 Not Available -0.171 carboplatin 38904 DB00958 Antineoplastic Agents.Cross-Linking Reagents L01XA02 ALBU_HUMAN -0.171 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.171 candesartan 2541 DB00796 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA06 AGTR1_HUMAN # High scoring drugs (side-effects) 20.669 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN 16.884 anastrozole 2187 DB01217 Antineoplastic Agents.Antineoplastic Agents, Hormonal.Aromatase Inhibitors L02BG03 CP19A_HUMAN 16.884 eplerenone 150310 DB00700 Aldosterone Antagonists.Antihypertensive Agents C03DA04 MCR_HUMAN 3.792 naltrexone 4428 DB00704 Alcohol Antagonists.Anti-craving Agents.Depressants.Narcotic Antagonists.Opiate Antagonists N07BB04 OPRM_HUMAN TNFA_HUMAN OPRK_HUMAN OPRD_HUMAN 2.413 gemifloxacin 72938 DB01155 Anti-Bacterial Agents J01MA15 Not Available 1.21 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available 1.21 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN 1.21 tPA 5530 DB00752 Anti-anxiety Agents.Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF04 5HT2A_HUMAN AOFB_HUMAN AOFA_HUMAN DRD2_HUMAN 1.121 Ras 122316 DB01367 Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD02 BCL2_HUMAN AOFB_HUMAN 1.121 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN 1.121 lincomycin 3928 DB01627 Anti-Bacterial Agents.Protein Synthesis Inhibitors Not Available Not Available 1.121 irinotecan 3750 DB00762 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Enzyme Inhibitors.Parasympathomimetics.Prodrugs.Radiation-Sensitizing Agents L01XX19 TOP1M_HUMAN TOP1_HUMAN 1.121 fosfomycin 3417 DB00828 Anti-Bacterial Agents J01XX01 Not Available 1.121 loperamide 3954 DB00836 Antidiarrheals A07DA03.A07DA05 CAC1A_HUMAN OPRM_HUMAN NMDE2_HUMAN NMDE3_HUMAN NMDE4_HUMAN NMDE1_HUMAN CALM_HUMAN COLI_HUMAN OPRD_HUMAN -0.081 oxaliplatin 4609 DB00526 Antineoplastic Agents L01XA03 Not Available -0.081 fenoprofen 3342 DB00573 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Propionic acid derivatives M01AE04 PGH1_HUMAN PGH2_HUMAN -0.081 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN -0.081 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.081 thiotepa 5453 DB04572 Not Available Not Available Not Available -0.081 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN -0.081 clomiphene citrate 2800 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.081 cyclophosphamide 2907 DB00531 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Antirheumatic Agents.Immunosuppressive Agents.Mutagens.Myeloablative Agonists L01AA01.L01DB07 Not Available -0.081 2-chlorodeoxyadenosine 1546 DB00242 Antineoplastic Agents.Immunosuppressive Agents L01BB04 PNPH_HUMAN ADA_HUMAN -0.081 idarubicin 3685 DB01177 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB06 TOP2A_HUMAN -0.081 retinoic acid 5538 DB00755 Antineoplastic Agents.Cell Stimulants and Proliferants.Keratolytic Agents D10AD01.D10AD04.D10AD51.D10BA01.L01XX14.L01XX22 RARG1_HUMAN RXRB_HUMAN AL1A1_HUMAN RARG2_HUMAN RAI3_HUMAN RXRG_HUMAN DAX1_HUMAN AL1A2_HUMAN TIG1_HUMAN -0.081 ketoprofen 3825 DB01009 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors M01AE03.M01AE17.M02AA10 PGH1_HUMAN PGH2_HUMAN O95742_HUMAN ALBU_HUMAN IL8_HUMAN -0.081 tacrolimus 5372 DB00864 Immunosuppressive Agents D11AX14.L04AA05 FKB1A_HUMAN -0.081 cyclosporine 2909 DB00091 Antifungal Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Immunomodulatory Agents.Immunosuppressive Agents L04AA01 CAMLG_HUMAN PPIA_HUMAN MDR1_HUMAN CANB2_HUMAN -0.081 ertapenem 150610 DB00303 Anti-Bacterial Agents.Antibacterial Agents J01DH03 Not Available # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.171 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.171 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.171 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.171 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.171 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.171 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.171 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.171 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.171 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.171 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.171 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.171 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.171 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.171 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.171 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.171 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.171 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.171 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.171 lactate 612 DB04398 Not Available Not Available Not Available -0.171 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.171 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.171 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.171 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.171 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.171 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.171 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.171 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.171 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.171 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN # Low scoring drugs (side-effects) -0.081 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.081 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.081 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.081 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.081 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.081 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.081 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.081 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.081 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.081 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.081 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.081 lactate 612 DB04398 Not Available Not Available Not Available -0.081 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.081 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.081 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.081 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.081 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.081 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.081 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.081 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.081 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.081 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.081 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.081 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.081 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.081 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.081 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.081 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.081 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN #### Component 95 (Correlation 0.292): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 Cc1c(S)cccc1 (freq: 11) 0.008 CC1C(S)CCCC1 (freq: 12) # Non null, positive weight on side effects 0.915 ankylosing.spondylitis (freq: 1) 0.285 perforated.duodenal.ulcer (freq: 2) 0.285 perforated.gastric.ulcer (freq: 2) 0.002 joint.effusion (freq: 3) 0.002 stuttering (freq: 3) # High scoring drugs (substructures) 8.992 SZ 65863 DB01153 Antifungal Agents D01AC14 Not Available 8.992 zafirlukast 5717 DB00549 Anti-Asthmatic Agents.Leukotriene Antagonists R03DC01 CLTR1_HUMAN 8.992 ziprasidone 60854 DB00246 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AE04 5HT7R_HUMAN ADRB1_HUMAN ADA1A_HUMAN DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN 5HT1A_HUMAN 5HT1D_HUMAN HRH1_HUMAN 5HT2A_HUMAN DRD4_HUMAN 8.992 piroxicam 4856 DB00554 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors M01AC01.M02AA07.S01BC06 PGH1_HUMAN 8.992 meloxicam 4052 DB00814 Analgesics.Anti-Inflammatory Agents, Non-Steroidal.Antiemetics.Antineoplastic Agents.Cyclooxygenase Inhibitors.Growth Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AC06 PGH2_HUMAN 8.992 tazarotene 5381 DB00799 Dermatologic Agents.Keratolytic Agents.Prodrugs.Teratogens D05AX05 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN 8.992 hydroflumethiazide 3647 DB00774 Antihypertensive Agents.Diuretics.Diuretics, Thiazide.Sodium Chloride Symporter Inhibitors C03AA02 S12A1_HUMAN AT1A1_HUMAN CAH4_HUMAN KCMA1_HUMAN CAH2_HUMAN CAH1_HUMAN 8.992 bendrofluazide 2315 DB00436 Antihypertensive Agents.Diuretics.Diuretics, Thiazide.Sodium Chloride Symporter Inhibitors C03AA01 S12A3_HUMAN CAH1_HUMAN CAH2_HUMAN CAH4_HUMAN KCMA1_HUMAN 8.992 quetiapine 5002 DB01224 Antipsychotic Agents.Antipsychotics N05AH04 5HT2A_HUMAN 5HT2C_HUMAN DRD2_HUMAN 5HT2B_HUMAN 5HT1A_HUMAN DRD1_HUMAN ADA1B_HUMAN HRH1_HUMAN 8.992 raloxifene 5035 DB00481 Antihypocalcemic Agents.Bone Density Conservation Agents.Estrogen Antagonists.Osteoporosis Prophylactic.Selective Estrogen Receptor Modulators G03XC01 ESR1_HUMAN ESR2_HUMAN 8.992 thiothixene 5454 DB01623 Antipsychotic Agents.Dopamine Antagonists Not Available Not Available -0.044 spironolactone 5267 DB00421 Aldosterone Antagonists.Diuretics C03DA01 AGTR1_HUMAN MCR_HUMAN -0.113 bleomycin 72467 DB00290 Antibiotics, Antineoplastic.Antimetabolites L01DC01 DNL3_HUMAN DNL1_HUMAN -0.113 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.113 buserelin 42615 Not Available Not Available Not Available Not Available -0.113 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.113 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.113 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN -0.113 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available -0.113 vitamin B12 2891 DB00115 Antianemic Agents.Essential Vitamin.Vitamins (Vitamin B Complex) B03BA01.B03BB01 AMNLS_HUMAN TCO1_HUMAN MTRR_HUMAN TCO2_HUMAN MMAA_HUMAN MMAB_HUMAN CUBN_HUMAN MUTA_HUMAN MMAC_HUMAN -0.113 hydroxocobalamin 4479097 DB00200 Anti-anemic Agents.Hematinics.Nutritional Supplement.Vitamin B Complex B03BA03.V03AB33 MMAC_HUMAN TCO2_HUMAN MMAA_HUMAN AMNLS_HUMAN TCO1_HUMAN MUTA_HUMAN MTRR_HUMAN MMAB_HUMAN METH_HUMAN CUBN_HUMAN -0.113 verteporfin 5362420 DB00460 Antineoplastic Agents.Antineovascularisation Agents.Photosensitizing Agents S01LA01 Not Available -0.113 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.113 olmesartan medoxomil 130881 DB00275 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA08 AGTR1_HUMAN -0.113 irbesartan 3749 DB01029 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA04 AGTR1_HUMAN ANGT_HUMAN JUN_HUMAN -0.113 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.113 ergotamine 3251 DB00696 Adrenergic alpha-Agonists.Analgesics, Non-Narcotic.Sympatholytics.Vasoconstrictor Agents N02CA01.N02CA02 ADA1A_HUMAN 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN ADA2A_HUMAN DRD2_HUMAN ADA2B_HUMAN SC6A2_HUMAN -0.113 dihydroergotamine 3066 DB00320 Analgesics.Analgesics, Non-Narcotic.Anti-migraine Agents.Dopamine Agonists.Sympatholytics.Vasoconstrictor Agents N02CA01 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.113 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN # High scoring drugs (side-effects) 39.257 meloxicam 4052 DB00814 Analgesics.Anti-Inflammatory Agents, Non-Steroidal.Antiemetics.Antineoplastic Agents.Cyclooxygenase Inhibitors.Growth Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AC06 PGH2_HUMAN 5.945 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available 5.945 clopidogrel 2806 DB00758 Antiplatelet Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors B01AC04 P2Y12_HUMAN CP3A3_HUMAN LYAM3_HUMAN -0.025 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN -0.025 quetiapine 5002 DB01224 Antipsychotic Agents.Antipsychotics N05AH04 5HT2A_HUMAN 5HT2C_HUMAN DRD2_HUMAN 5HT2B_HUMAN 5HT1A_HUMAN DRD1_HUMAN ADA1B_HUMAN HRH1_HUMAN -0.025 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.025 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.025 octreotide 54374 DB00104 Anabolic Agents.Antineoplastic Agents, Hormonal.Gastrointestinal Agents.Hormone Replacement Agents H01CB02 SSR1_HUMAN SSR5_HUMAN NK2R_HUMAN -0.058 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN -0.058 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN -0.058 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN -0.058 buserelin 42615 Not Available Not Available Not Available Not Available -0.058 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN -0.058 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -0.058 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN -0.058 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available -0.058 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN -0.058 teniposide 5396 DB00444 Antineoplastic Agents.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors L01CB02 TOP2A_HUMAN -0.058 THA 1935 DB00382 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06AA18.N06DA01 ACES_HUMAN -0.058 methysergide 4163 DB00247 Serotonin Antagonists.Sympatholytics.Vasoconstrictor Agents N02CA04 5HT2A_HUMAN 5HT1A_HUMAN 5HT7R_HUMAN 5HT2C_HUMAN -0.058 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN -0.058 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available -0.058 travoprost 5282226 DB00287 Antiglaucoma preparations and miotics.Antihypertensive Agents.Ophthalmologicals.Prostaglandin analogues S01EE04 PF2R_HUMAN -0.058 bimatoprost 5311027 DB00905 Antiglaucomic Agents.Antihypertensive Agents S01EE03 PF2R_HUMAN PE2R1_HUMAN PE2R3_HUMAN -0.058 brinzolamide 68844 DB01194 Antiglaucomic Agents.Carbonic Anhydrase Inhibitors.Ophthalmics S01EC04 CAH1_HUMAN CAH2_HUMAN -0.058 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN -0.058 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.058 dihydroergotamine 3066 DB00320 Analgesics.Analgesics, Non-Narcotic.Anti-migraine Agents.Dopamine Agonists.Sympatholytics.Vasoconstrictor Agents N02CA01 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.058 frovatriptan 77992 DB00998 Anti-inflammatory Agents.Anti-migraine Agents.Serotonin Agonists.Vasoconstrictor Agents N02CC07 5HT1D_HUMAN 5HT1B_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.113 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.113 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.113 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.113 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.113 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.113 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.113 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.113 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available -0.113 minoxidil 4201 DB00350 Antihypertensive Agents.Vasodilator Agents C02DC01.D11AX01 IRK1_HUMAN PGH1_HUMAN PLOD1_HUMAN -0.113 penciclovir 4725 DB00299 Antiviral Agents D06BB06.J05AB13 Not Available -0.113 pentoxifylline 4740 DB00806 Free Radical Scavengers.Hematologic Agents.Hemorrheologic Agents.Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Radiation-Protective Agents.Vasodilator Agents C04AD03 PDE4B_HUMAN PDE4A_HUMAN 5NTD_HUMAN PDE5A_HUMAN -0.113 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.113 Tadenan 12620 DB00632 Antiviral Agents.Dermatologicals D06BB11 Not Available -0.113 choline theophyllinate 20585 DB01303 Bronchodilator Agents R03DA02 Not Available -0.113 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -0.113 FTC 60877 DB00879 Anti-HIV Agents.Antiviral Agents J05AF09 Not Available -0.113 betahistine 2366 Not Available Not Available Not Available Not Available -0.113 amrinone 3698 DB01427 Calcium Channel Blockers.Cardiotonic Agents.Phosphodiesterase Inhibitors.Vasodilator Agents C01CE01 PDE4B_HUMAN TNFA_HUMAN PDE3A_HUMAN -0.113 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.113 thymidine 1134 DB01265 Antiviral Agents.Reverse Transcriptase Inhibitors J05AF11 Not Available -0.113 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.113 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.113 gemcitabine 3461 DB00441 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents.Radiation-Sensitizing Agents L01BC05 RIR1_HUMAN KCY_HUMAN TYSY_HUMAN -0.113 oseltamivir 4603 DB00198 Antiviral Agents.Enzyme Inhibitors J05AH02 NEUR1_HUMAN -0.113 stavudine 5155 DB00649 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF04 Not Available -0.113 valacyclovir 5647 DB00577 Antiviral Agents.Prodrugs J05AB11 Not Available -0.113 ethylenediaminetetraacetic acid 6049 DB00974 Anticoagulants.Chelating Agents.Food Additives V03AB03 Not Available -0.113 trifluorothymidine 6256 DB00432 Antimetabolites.Antiviral Agents S01AD02 TYSY_HUMAN -0.113 dexrazoxane 30623 DB00380 Antineoplastic Agents.Cardiovascular Agents.Chelating Agents.Immunosuppressive Agents V03AF02 TOP2A_HUMAN # Low scoring drugs (side-effects) -0.058 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.058 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.058 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.058 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.058 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.058 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.058 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.058 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.058 lactate 612 DB04398 Not Available Not Available Not Available -0.058 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.058 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.058 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.058 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.058 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.058 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.058 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.058 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.058 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.058 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.058 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.058 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.058 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.058 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.058 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.058 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.058 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.058 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available -0.058 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.058 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN #### Component 97 (Correlation 0.292): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 C(~C)(~C)(~C)(~N) (freq: 35) 0.008 SC1CC(N)CCC1 (freq: 6) # Non null, positive weight on side effects 0.978 blepharoptosis (freq: 5) 0.085 portal.hypertension (freq: 1) 0.085 dyslexia (freq: 1) 0.085 flashbacks (freq: 1) 0.085 tinea.pedis (freq: 1) 0.085 multiple.pregnancies (freq: 1) 0.085 pelvic.infections (freq: 1) # High scoring drugs (substructures) 4.933 indinavir 3706 DB00224 Anti-HIV Agents.HIV Protease Inhibitors J05AE02 Not Available 4.933 finasteride 3350 DB01216 Anti-baldness Agents.Antihyperplasia Agents.Enzyme Inhibitors.Skin and Mucous Membrane Agents D11AX10.G04CB01 S5A1_HUMAN ANDR_HUMAN 4.933 vitamin B12 2891 DB00115 Antianemic Agents.Essential Vitamin.Vitamins (Vitamin B Complex) B03BA01.B03BB01 AMNLS_HUMAN TCO1_HUMAN MTRR_HUMAN TCO2_HUMAN MMAA_HUMAN MMAB_HUMAN CUBN_HUMAN MUTA_HUMAN MMAC_HUMAN 4.933 hydroxocobalamin 4479097 DB00200 Anti-anemic Agents.Hematinics.Nutritional Supplement.Vitamin B Complex B03BA03.V03AB33 MMAC_HUMAN TCO2_HUMAN MMAA_HUMAN AMNLS_HUMAN TCO1_HUMAN MUTA_HUMAN MTRR_HUMAN MMAB_HUMAN METH_HUMAN CUBN_HUMAN 4.933 irbesartan 3749 DB01029 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA04 AGTR1_HUMAN ANGT_HUMAN JUN_HUMAN 4.933 vancomycin 5651 DB00512 Anti-Bacterial Agents.Glycopeptide antibacterials A07AA09.J01XA01 Not Available 4.933 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available 4.933 pirbuterol 4845 DB01291 Adrenergic beta-Agonists.Bronchodilator Agents.Cardiotonic Agents R03AC08.R03CC07 ADRB2_HUMAN 4.933 timolol 5478 DB00373 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents C07AA06.S01ED01 ADRB1_HUMAN ADRB2_HUMAN 4.933 alfentanil 51263 DB00802 Analgesics.Analgesics, Opioid.Anesthetics.Anesthetics, Intravenous.Narcotics.Opiate Agonists N01AH02 OPRM_HUMAN A1AG1_HUMAN ALBU_HUMAN MDR1_HUMAN CP3A5_HUMAN 4.933 DFMO 3009 Not Available Not Available Not Available Not Available 4.933 Tris buffer 6503 DB03754 Buffers.Excipients Not Available CANT1_HUMAN NEIL1_HUMAN DCAM_HUMAN PGS2_BOVIN 4.933 nilutamide 4493 DB00665 Androgen Antagonists.Antineoplastic Agents L02BB02 ADA1A_HUMAN ANDR_HUMAN 4.933 saquinavir 60787 DB01232 Anti-HIV Agents.HIV Protease Inhibitors J05AE01 TNFA_HUMAN ALBU_HUMAN MDR1_HUMAN MRP1_HUMAN MRP2_HUMAN ABCG2_HUMAN 4.933 mecamylamine 4032 DB00657 Antihypertensive Agents.Ganglionic Blockers.Nicotinic Antagonists C02BB01 ACHA2_HUMAN 4.933 carteolol 2583 DB00521 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents.Sympatholytics C07AA15.S01ED05 ADRB2_HUMAN ADRB1_HUMAN 4.933 methyldopa 4138 DB00968 Adrenergic alpha-Agonists.Antihypertensive Agents.Sympatholytics C02AB01.C02AB02 ADA2A_HUMAN 4.933 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN 4.933 nelfinavir 4451 DB00220 Anti-HIV Agents.HIV Protease Inhibitors J05AE04 Not Available 4.933 nadolol 4411 DB01203 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents.Sympatholytics C07AA12 ADRB1_HUMAN ADRB2_HUMAN 4.933 terbutaline 5403 DB00871 Adrenergic beta-Agonists.Bronchodilator Agents.Sympathomimetic.Sympathomimetics.Tocolytic Agents R03AC03.R03CC03 ADRB2_HUMAN 4.933 phentermine 4771 DB00191 Adrenergic Agents.Anorexigenic Agents.Appetite Depressants.Central Nervous System Agents.Central Nervous System Stimulants.Stimulants.Sympathomimetics A08AA01.C01CA11 SC6A2_HUMAN SC6A3_HUMAN AOFA_HUMAN AOFB_HUMAN SC6A4_HUMAN 4.933 penbutolol 4724 DB01359 Adrenergic beta-Antagonists.Antihypertensive Agents C07AA23 A1AG1_HUMAN ADRB1_HUMAN ADRB2_HUMAN 4.933 mephenytoin 4060 DB00532 Anticonvulsants N03AB04 SCN5A_HUMAN ALBU_HUMAN 4.933 levobunolol 3914 DB01210 Adrenergic beta-Antagonists.EENT Drugs.Sympatholytics S01ED03 ADRB1_HUMAN ADRB2_HUMAN 4.933 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN 4.933 alpha-methyl-p-tyrosine 3125 DB00765 Enzyme Inhibitors Not Available TY3H_HUMAN 4.933 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN 4.933 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN # High scoring drugs (side-effects) 12.973 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN 12.973 timolol 5478 DB00373 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents C07AA06.S01ED01 ADRB1_HUMAN ADRB2_HUMAN 12.973 propafenone 4932 DB01182 Anti-Arrhythmia Agents C01BC03 SCN5A_HUMAN KCNH2_HUMAN MDR1_HUMAN 12.973 levobunolol 3914 DB01210 Adrenergic beta-Antagonists.EENT Drugs.Sympatholytics S01ED03 ADRB1_HUMAN ADRB2_HUMAN 12.973 carteolol 2583 DB00521 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents.Sympatholytics C07AA15.S01ED05 ADRB2_HUMAN ADRB1_HUMAN 7.517 bupropion 444 DB01156 Antidepressive Agents.Antidepressive Agents, Second-Generation.Dopamine Uptake Inhibitors N07BA02 SC6A3_HUMAN SC6A2_HUMAN 2.445 saquinavir 60787 DB01232 Anti-HIV Agents.HIV Protease Inhibitors J05AE01 TNFA_HUMAN ALBU_HUMAN MDR1_HUMAN MRP1_HUMAN MRP2_HUMAN ABCG2_HUMAN 2.445 salbutamol 2083 DB01001 Adrenergic beta-Agonists.Bronchodilator Agents.Tocolytic Agents R03AC02.R03CC02 ADRB2_HUMAN IL8_HUMAN 2.445 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN -0.091 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN -0.091 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN -0.091 dexamethasone 3003 DB01234 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Antineoplastic Agents, Hormonal.Glucocorticoids A01AC02.C05AA09.D07AB19.D07XB05.D10AA03.H02AB02.R01AD03.S01BA01.S01CB01.S02BA06.S03BA01 GCR_HUMAN ANXA1_HUMAN NOS2A_HUMAN SDF1_HUMAN DAX1_HUMAN NFKB1_HUMAN -0.091 cortisol 3640 DB00741 Anti-inflammatory Agents A01AC03.A07EA02.C05AA01.D07AA02.D07AB02.D07AB11.D07AC16.D07XA01.H02AB09.S01BA02.S01CB03.S02BA01 ANXA1_HUMAN GCR_HUMAN COLI_HUMAN SHBG_HUMAN NOS2A_HUMAN LOX5_HUMAN -0.091 mometasone 123620 DB00764 Anti-Allergic Agents.Anti-inflammatory Agents D07AC13.D07XC03.R01AD09.R03BA07 GCR_HUMAN ANXA1_HUMAN -0.091 fluticasone 62924 DB00588 Adrenergic Agents.Anti-Allergic Agents.Anti-inflammatory Agents.Bronchodilator Agents.Dermatologic Agents D07AC17.R01AD08.R03BA05 CBG_HUMAN PA24A_HUMAN GCR_HUMAN -0.091 fluocinolone acetonide 3381 DB00591 Anti-inflammatory Agents.Antipruritics.Glucocorticoids C05AA10.D07AC04.S01BA15 CBG_HUMAN PA24A_HUMAN -0.091 clobetasol 32797 DB01013 Anti-inflammatory Agents.Corticosteroids, topical.Glucocorticoids D07AD01 ANXA1_HUMAN -0.091 alclometasone 4630253 DB00240 Anti-inflammatory Agents.Antipruritic Agents.Corticosteroids.Glucocorticoids D07AB10.S01BA10 CBG_HUMAN ANXA1_HUMAN -0.091 prednicarbate 52421 DB01130 Anti Inflammatory.Anti-inflammatory Agents.Corticosteroid.Glucocorticoids.Steroidal D07AC18.V01AA03.V01AA07 ANXA1_HUMAN -0.091 halobetasol propionate 48175 DB00596 Anti-inflammatory Agents.Vasoconstrictor Agents D07AC21 ANXA1_HUMAN CBG_HUMAN -0.091 apolar 12536 DB01260 Anti-inflammatory Agents A07EA06.D07AB08.D07AC09.R01AD05.R03BA02.S01BA11 ANXA1_HUMAN -0.091 halcinonide 3553 Not Available Not Available Not Available Not Available -0.091 flurandrenolone 3392 DB00846 Anti-inflammatory Agents.Glucocorticoids Not Available CBG_HUMAN PA24A_HUMAN -0.091 fluocinonide 3382 DB01047 Anti-Allergic Agents.Anti-inflammatory Agents.Glucocorticoids C05AA11.D07AC08 CBG_HUMAN PA24A_HUMAN -0.091 flumethasone 3375 DB00223 Anti-inflammatory Agents.Glucocorticoids D07AC10 ANXA1_HUMAN -0.091 desoximetasone 3000 DB00547 Anti-inflammatory Agents.Glucocorticoids D07AC03.D07XC02 ANXA1_HUMAN -0.091 amcinonide 2133 DB00288 Corticosteroids, topical D07AC11 GCR_HUMAN ANXA1_HUMAN -0.091 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN -0.091 beclomethasone 2308 DB00394 Anti-Asthmatic Agents.Anti-inflammatory Agents.Antiarrhythmic Agents.Corticosteroids.Glucocorticoids A07EA07.D07AC15.R01AD01.R03BA01 CBG_HUMAN ANXA1_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.203 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.203 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.203 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.203 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.203 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.203 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.203 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.203 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available -0.203 minoxidil 4201 DB00350 Antihypertensive Agents.Vasodilator Agents C02DC01.D11AX01 IRK1_HUMAN PGH1_HUMAN PLOD1_HUMAN -0.203 penciclovir 4725 DB00299 Antiviral Agents D06BB06.J05AB13 Not Available -0.203 pentoxifylline 4740 DB00806 Free Radical Scavengers.Hematologic Agents.Hemorrheologic Agents.Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Radiation-Protective Agents.Vasodilator Agents C04AD03 PDE4B_HUMAN PDE4A_HUMAN 5NTD_HUMAN PDE5A_HUMAN -0.203 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.203 Tadenan 12620 DB00632 Antiviral Agents.Dermatologicals D06BB11 Not Available -0.203 choline theophyllinate 20585 DB01303 Bronchodilator Agents R03DA02 Not Available -0.203 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -0.203 FTC 60877 DB00879 Anti-HIV Agents.Antiviral Agents J05AF09 Not Available -0.203 betahistine 2366 Not Available Not Available Not Available Not Available -0.203 amrinone 3698 DB01427 Calcium Channel Blockers.Cardiotonic Agents.Phosphodiesterase Inhibitors.Vasodilator Agents C01CE01 PDE4B_HUMAN TNFA_HUMAN PDE3A_HUMAN -0.203 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.203 thymidine 1134 DB01265 Antiviral Agents.Reverse Transcriptase Inhibitors J05AF11 Not Available -0.203 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.203 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.203 gemcitabine 3461 DB00441 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents.Radiation-Sensitizing Agents L01BC05 RIR1_HUMAN KCY_HUMAN TYSY_HUMAN -0.203 oseltamivir 4603 DB00198 Antiviral Agents.Enzyme Inhibitors J05AH02 NEUR1_HUMAN -0.203 stavudine 5155 DB00649 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF04 Not Available -0.203 valacyclovir 5647 DB00577 Antiviral Agents.Prodrugs J05AB11 Not Available -0.203 ethylenediaminetetraacetic acid 6049 DB00974 Anticoagulants.Chelating Agents.Food Additives V03AB03 Not Available -0.203 trifluorothymidine 6256 DB00432 Antimetabolites.Antiviral Agents S01AD02 TYSY_HUMAN -0.203 dexrazoxane 30623 DB00380 Antineoplastic Agents.Cardiovascular Agents.Chelating Agents.Immunosuppressive Agents V03AF02 TOP2A_HUMAN # Low scoring drugs (side-effects) -0.091 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.091 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.091 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.091 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.091 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.091 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.091 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.091 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.091 lactate 612 DB04398 Not Available Not Available Not Available -0.091 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.091 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.091 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.091 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.091 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.091 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.091 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.091 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.091 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.091 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.091 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.091 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.091 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.091 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.091 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.091 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.091 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.091 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available -0.091 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.091 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN #### Component 70 (Correlation 0.277): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 O=C-C-C-C=O (freq: 30) 0.008 >= 5 any ring size 6 (freq: 35) # Non null, positive weight on side effects 0.798 sclerosing.cholangitis (freq: 2) 0.601 retinitis (freq: 5) 0.02 ulcerative.proctitis (freq: 1) 0.02 Kaposi.Sarcoma (freq: 1) 0.02 portal.hypertension (freq: 1) 0.006 visual.halos (freq: 1) 0.006 corneal.degeneration (freq: 1) 0.006 paroxysmal.ventricular.tachycardia (freq: 1) 0.006 keratoderma (freq: 1) 0.006 causalgia (freq: 1) # High scoring drugs (substructures) 5.384 saquinavir 60787 DB01232 Anti-HIV Agents.HIV Protease Inhibitors J05AE01 TNFA_HUMAN ALBU_HUMAN MDR1_HUMAN MRP1_HUMAN MRP2_HUMAN ABCG2_HUMAN 5.384 N-trifluoroacetyladriamycin-14-valerate 41744 DB00385 Antineoplastic Agents L01DB09 TOP2A_HUMAN 5.384 idarubicin 3685 DB01177 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB06 TOP2A_HUMAN 5.384 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN 5.384 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN 5.384 vancomycin 5651 DB00512 Anti-Bacterial Agents.Glycopeptide antibacterials A07AA09.J01XA01 Not Available 5.384 doxacurium 60169 DB01334 Neuromuscular Nondepolarizing Agents M03AC07 ACHA2_HUMAN ACM2_HUMAN 5.343 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN 5.343 verteporfin 5362420 DB00460 Antineoplastic Agents.Antineovascularisation Agents.Photosensitizing Agents S01LA01 Not Available 5.343 mitoxantrone 4212 DB01204 Analgesics.Antineoplastic Agents L01DB07 TOP2A_HUMAN ABCG2_HUMAN 5.343 eptifibatide 5311082 DB00063 Anticoagulants.Antiplatelet Agents.Platelet Aggregation Inhibitors B01AC16 Q12806_HUMAN 5.343 sincalide 32800 Not Available Not Available Not Available Not Available 5.343 rifapentine 6323497 DB01201 Antibiotics, Antitubercular.Antimycobacterials.Leprostatic Agents J04AB05 Not Available 5.343 rifampicin 5381226 DB01045 Antibiotics.Antibiotics, Antitubercular.Antituberculosis Agents.Enzyme Inhibitors.Leprostatic Agents.Nucleic Acid Synthesis Inhibitors J04AB02 MDR1_HUMAN PXR_HUMAN 5.343 vitamin K1 4812 DB01022 Antifibrinolytic Agents.Vitamins.Vitamins (Vitamin K) Not Available VKGC_HUMAN OSTC_HUMAN 5.343 oxaprozin 4614 DB00991 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AE12 PGH2_HUMAN 5.343 malathion 4004 DB00772 Cholinesterase Inhibitors.Insecticides P03AX03 Not Available 5.343 gold sodium thiomalate 11954225 Not Available Not Available Not Available Not Available 5.343 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN 5.343 desferrioxamine 2973 DB00746 Chelating agent.Iron Chelating Agents.Siderophores V03AC01 Not Available 5.343 DDAVP 27991 DB00035 Antidiuretic Agents.Hemostatics.Renal Agents H01BA02 V1AR_HUMAN V1BR_HUMAN 5.343 oxytocin 5771 DB00107 Anti-tocolytic Agents.Labor Induction Agents.Oxytocics H01BB01.H01BB02 NEU1_HUMAN PPCE_HUMAN 5.343 thalidomide 5426 DB01041 Angiogenesis Inhibitors.Immunosuppressive Agents.Leprostatic Agents.Teratogens L04AX02 TNFA_HUMAN NFKB1_HUMAN PGH2_HUMAN 5.343 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN 5.343 urofollitropin 62819 DB00094 Fertility Agents G03GA04 FSHR_HUMAN 5.343 succinylcholine 5314 DB00202 Neuromuscular Depolarizing Agents.Skeletal Muscle Relaxants M03AB01 ACM1_HUMAN 5.343 methsuximide 6476 DB05246 Anticonvulsants Not Available Not Available 5.343 Metvix 157922 DB00992 Antineoplastic Agents L01XD03 LDLR_HUMAN FCGR1_HUMAN 5.343 ethosuximide 3291 DB00593 Anticonvulsants.Succinimides N03AD01 CAC1G_HUMAN # High scoring drugs (side-effects) 25.971 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN 25.372 saquinavir 60787 DB01232 Anti-HIV Agents.HIV Protease Inhibitors J05AE01 TNFA_HUMAN ALBU_HUMAN MDR1_HUMAN MRP1_HUMAN MRP2_HUMAN ABCG2_HUMAN 8.115 thalidomide 5426 DB01041 Angiogenesis Inhibitors.Immunosuppressive Agents.Leprostatic Agents.Teratogens L04AX02 TNFA_HUMAN NFKB1_HUMAN PGH2_HUMAN 7.943 allopurinol 83786 DB00437 Antimetabolites.Enzyme Inhibitors.Enzyme Inhibitors Antimetabolites.Free Radical Scavengers.Gout Suppressants M04AA01 XDH_HUMAN 7.943 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available 0.603 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN -0.086 tetracycline 5412 DB00759 Anti-Bacterial Agents.Antiprotozoals.Protein Synthesis Inhibitors.Tetracyclines A01AB13.A01AB21.D06AA02.D06AA03.D06AA04.G01AA07.J01AA03.J01AA06.J01AA07.J01AA09.S01AA02.S01AA04.S01AA09.S02AA08.S03AA02 PRIO_HUMAN -0.086 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN -0.086 diclofenac 3032 DB00586 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) D11AX18.M01AB05.M02AA15.S01BC03 PGH1_HUMAN PGH2_HUMAN TTHY_HUMAN -0.086 demeclocycline 2983 DB00618 Anti-Bacterial Agents.Tetracyclines D06AA01.J01AA01 Not Available -0.086 clopidogrel 2806 DB00758 Antiplatelet Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors B01AC04 P2Y12_HUMAN CP3A3_HUMAN LYAM3_HUMAN -0.086 oxytetracycline 4645 DB00595 Anti-Bacterial Agents.Tetracyclines D06AA03.G01AA07.J01AA06.S01AA04 Not Available -0.086 capecitabine 60953 DB01101 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Prodrugs L01BC06 TYSY_HUMAN DPYD_HUMAN -0.086 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available -0.086 ketoprofen 3825 DB01009 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors M01AE03.M01AE17.M02AA10 PGH1_HUMAN PGH2_HUMAN O95742_HUMAN ALBU_HUMAN IL8_HUMAN -0.086 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN -0.086 mitoxantrone 4212 DB01204 Analgesics.Antineoplastic Agents L01DB07 TOP2A_HUMAN ABCG2_HUMAN -0.086 ramipril 5038 DB00178 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA05 ACET_HUMAN ACE_HUMAN -0.086 piroxicam 4856 DB00554 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors M01AC01.M02AA07.S01BC06 PGH1_HUMAN -0.086 15-methyl-PGF2alpha 5229711 DB00429 Abortifacient Agents, Nonsteroidal.Oxytocics G02AD04 PE2R1_HUMAN -0.086 prostacyclin 159 DB01240 Antihypertensive Agents.Platelet Aggregation Inhibitors B01AC09 P2Y12_HUMAN PGH2_HUMAN PI2R_HUMAN -0.086 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN -0.086 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available -0.086 bimatoprost 5311027 DB00905 Antiglaucomic Agents.Antihypertensive Agents S01EE03 PF2R_HUMAN PE2R1_HUMAN PE2R3_HUMAN -0.086 travoprost 5282226 DB00287 Antiglaucoma preparations and miotics.Antihypertensive Agents.Ophthalmologicals.Prostaglandin analogues S01EE04 PF2R_HUMAN -0.086 brinzolamide 68844 DB01194 Antiglaucomic Agents.Carbonic Anhydrase Inhibitors.Ophthalmics S01EC04 CAH1_HUMAN CAH2_HUMAN -0.086 naltrexone 4428 DB00704 Alcohol Antagonists.Anti-craving Agents.Depressants.Narcotic Antagonists.Opiate Antagonists N07BB04 OPRM_HUMAN TNFA_HUMAN OPRK_HUMAN OPRD_HUMAN -0.086 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN -0.086 gemifloxacin 72938 DB01155 Anti-Bacterial Agents J01MA15 Not Available # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.188 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.188 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.188 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.188 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.188 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.188 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.188 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.188 lactate 612 DB04398 Not Available Not Available Not Available -0.188 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.188 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.188 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.188 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.188 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.188 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.188 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.188 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.188 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.188 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.188 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.188 DFMO 3009 Not Available Not Available Not Available Not Available -0.188 dicyclomine 3042 DB00804 Anticholinergic Agents.Antimuscarinics.Antispasmodics.Muscarinic Antagonists.Parasympatholytics A03AA07 ACM1_HUMAN -0.188 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.188 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.188 enflurane 3226 DB00228 Anesthetics, Inhalation.General Anesthetics N01AB04 AT2C1_HUMAN NU1M_HUMAN GLRA1_HUMAN GRIA1_HUMAN GBRA1_HUMAN KCNA1_HUMAN ATPD_HUMAN KCMA1_HUMAN -0.188 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.188 5-fluorocytosine 3366 DB01099 Antifungal Agents.Antifungals.Antimetabolites D01AE21.J02AX01 DNMT1_HUMAN -0.188 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG -0.188 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN -0.188 halothane 3562 DB01159 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB01 OPSD_HUMAN IRK6_HUMAN IRK3_HUMAN GBG2_HUMAN NPSR1_HUMAN GRIA1_HUMAN GBRA1_HUMAN GLRA1_HUMAN Q5SQR9_HUMAN AT2C1_HUMAN NU1M_HUMAN KCNN4_HUMAN ATPD_HUMAN ALBU_HUMAN # Low scoring drugs (side-effects) -0.086 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.086 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.086 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.086 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.086 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.086 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.086 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.086 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.086 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.086 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.086 lactate 612 DB04398 Not Available Not Available Not Available -0.086 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.086 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.086 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.086 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.086 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.086 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.086 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.086 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.086 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.086 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.086 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.086 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.086 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.086 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.086 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.086 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.086 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.086 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available #### Component 38 (Correlation 0.273): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 OC1CCC(N)CC1 (freq: 39) 0.008 Cc1cc(N)ccc1 (freq: 64) # Non null, positive weight on side effects 0.734 interstitial.lung.disease (freq: 15) 0.675 malabsorption (freq: 6) 0.08 Defecation.Urgency (freq: 3) # High scoring drugs (substructures) 4.692 Bax 216239 DB00398 Anticancer Agents.Antineoplastic Agents.Protein Kinase Inhibitors L01XE05 BRAF1_HUMAN FLT3_HUMAN RAF1_HUMAN VGFR3_HUMAN PGFRB_HUMAN KIT_HUMAN VGFR2_HUMAN 4.692 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available 4.692 erlotinib 176870 DB00530 Protein Kinase Inhibitors L01XE03 EGFR_HUMAN 4.692 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available 4.692 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN 4.692 ads 5462337 DB01250 Anti-Inflammatory Agents, Non-Steroidal.Gastrointestinal Agents A07EC03 Not Available 4.692 topotecan 5515 DB01030 Antineoplastic Agents.Enzyme Inhibitors L01XX17 TOP1M_HUMAN TOP1_HUMAN ABCG2_HUMAN 4.692 acebutolol 1978 DB01193 Adrenergic beta-Antagonists.Anti-Arrhythmia Agents.Antihypertensive Agents C07AB04 ADRB1_HUMAN 4.692 trimetrexate 5582 DB01157 Antibiotics.Antifungal Agents.Antimetabolites, Antineoplastic.Antiprotozoals.Folic Acid Antagonists P01AX07 DYR_HUMAN 4.692 primaquine 4908 DB01087 Antimalarial Agents.Antimalarials.Antiprotozoal Agents P01BA03 HBA_HUMAN 4.692 5-aminosalicylic acid 4075 DB00244 Anti-Inflammatory Agents, Non-Steroidal A07EC02 PGH1_HUMAN PGH2_HUMAN 4.661 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN 4.661 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available 4.661 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN 4.661 vinblastine 13342 DB00570 Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA01 TBB2_HUMAN JUN_HUMAN MDR1_HUMAN 4.661 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN 4.661 terconazole 5404 DB00251 Antifungal Agents.Antifungals G01AG02 CP51A_HUMAN 4.661 ketoconazole 3823 DB01026 Antifungal Agents.Antifungals D01AC08.G01AF11.J02AB02 CP51A_HUMAN 4.661 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN 4.661 prazosin 4893 DB00457 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Antihypertensive Agents C02CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN 4.661 pantoprazole 4679 DB00213 Anti-Ulcer Agents.Proton-pump Inhibitors A02BC02 AT1A1_HUMAN AT12A_HUMAN ATP4A_HUMAN 4.661 omeprazole 4594 DB00338 Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC01.A02BC05 ATP4A_HUMAN 4.661 dofetilide 71329 DB00204 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Potassium Channel Blockers C01BD04 KCNK2_HUMAN KCNH2_HUMAN IRK12_HUMAN 4.661 terazosin 5401 DB01162 Adrenergic alpha-Antagonists.Antineoplastic Agents.Platelet Aggregation Inhibitors G04CA03 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN 4.661 irinotecan 3750 DB00762 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Enzyme Inhibitors.Parasympathomimetics.Prodrugs.Radiation-Sensitizing Agents L01XX19 TOP1M_HUMAN TOP1_HUMAN 4.661 indomethacin 3715 DB00328 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cardiovascular Agents.Cyclooxygenase Inhibitors.Gout Suppressants.Nonsteroidal Antiinflammatory Agents (NSAIDs).Tocolytic Agents C01EB03.M01AB01 PGH1_HUMAN PGH2_HUMAN 4.661 doxazosin 3157 DB00590 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Anticholesteremic Agents.Antihypertensive Agents.Vasodilator Agents C02CA04 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN 4.661 cinoxacin 2762 DB00827 Anti-Infective Agents J01MB06 Not Available 4.661 alfuzosin 2092 DB00346 Adrenergic alpha-Antagonists.Antihypertensive Agents G04CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN # High scoring drugs (side-effects) 9.457 5-aminosalicylic acid 4075 DB00244 Anti-Inflammatory Agents, Non-Steroidal A07EC02 PGH1_HUMAN PGH2_HUMAN 8.075 efavirenz 3203 DB00625 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG03 Not Available 8.075 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN 8.075 octreotide 54374 DB00104 Anabolic Agents.Antineoplastic Agents, Hormonal.Gastrointestinal Agents.Hormone Replacement Agents H01CB02 SSR1_HUMAN SSR5_HUMAN NK2R_HUMAN 8.075 neomycin 504578 DB00994 Anti-Bacterial Agents.Antibiotics A01AB08.A07AA01.B05CA09.D06AX04.D09AA01.J01GB05.R02AB01.S01AA03.S01AA07.S02AA07.S03AA01 Not Available 8.075 kanamycin 815 DB01172 Anti-Bacterial Agents.Protein Synthesis Inhibitors A07AA08.J01GB04.S01AA24 Not Available 5.534 anagrelide 2182 DB00261 Antithrombotic Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors L01XX35 PDE3A_HUMAN 5.534 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN 5.534 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 5.534 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN 5.534 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 5.534 bicalutamide 2375 DB01128 Androgen Antagonists.Antineoplastic Agents L02BB03 ANDR_HUMAN IL6_HUMAN ESR2_HUMAN 5.534 oxaliplatin 4609 DB00526 Antineoplastic Agents L01XA03 Not Available 5.534 rapamycin 5040 DB00877 Anti-Bacterial Agents.Antibiotics, Antineoplastic.Antifungal Agents.Antifungals.Immunosuppressive Agents L04AA10 FKB1A_HUMAN 5.534 benazepril 2311 DB00542 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA07 ACET_HUMAN ACE_HUMAN 5.534 leflunomide 3899 DB01097 Adjuvants.Anti-inflammatory Agents.Antineoplastic Agents.Antiparasitic Agents.Antirheumatic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents L04AA13 PYRD_HUMAN LOX5_HUMAN 5.534 ads 5462337 DB01250 Anti-Inflammatory Agents, Non-Steroidal.Gastrointestinal Agents A07EC03 Not Available 5.534 erlotinib 176870 DB00530 Protein Kinase Inhibitors L01XE03 EGFR_HUMAN 5.534 topotecan 5515 DB01030 Antineoplastic Agents.Enzyme Inhibitors L01XX17 TOP1M_HUMAN TOP1_HUMAN ABCG2_HUMAN 5.534 gefitinib 123631 DB00317 Antineoplastic Agents.Protein Kinase Inhibitors L01XE02 EGFR_HUMAN 5.534 nilutamide 4493 DB00665 Androgen Antagonists.Antineoplastic Agents L02BB02 ADA1A_HUMAN ANDR_HUMAN 1.225 bupropion 444 DB01156 Antidepressive Agents.Antidepressive Agents, Second-Generation.Dopamine Uptake Inhibitors N07BA02 SC6A3_HUMAN SC6A2_HUMAN 1.225 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available -0.156 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN -0.156 chlorhexidine 2713 DB00878 Anti-Bacterial Agents.Anti-Infective Agents, Local.Anti-Infectives.Disinfectants.Mouthwashes A01AB03.B05CA02.D08AC02.D08AE02.D09AA12.R02AA05.S01AX09.S02AA09.S03AA04 Not Available -0.156 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.156 Bax 216239 DB00398 Anticancer Agents.Antineoplastic Agents.Protein Kinase Inhibitors L01XE05 BRAF1_HUMAN FLT3_HUMAN RAF1_HUMAN VGFR3_HUMAN PGFRB_HUMAN KIT_HUMAN VGFR2_HUMAN -0.156 estazolam 3261 DB01215 Anti-anxiety Agents.Anticonvulsants.GABA Modulators N05CD04 BZRP_HUMAN -0.156 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.216 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.216 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.216 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.216 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.216 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.216 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.216 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.216 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.216 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.216 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.216 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.216 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.216 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.216 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.216 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.216 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.216 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.216 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.216 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.216 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.216 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.216 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.216 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.216 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.216 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN -0.216 oxcarbazepine 34312 DB00776 Anticonvulsants N03AF02 SCN5A_HUMAN -0.216 olopatadine 60865 DB00768 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Antihistamines.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating R01AC08.S01GX09 HRH1_HUMAN S10A1_HUMAN -0.216 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.216 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE # Low scoring drugs (side-effects) -0.156 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.156 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.156 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.156 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.156 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.156 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.156 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.156 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.156 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.156 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.156 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN -0.156 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN -0.156 alpha-methyl-p-tyrosine 3125 DB00765 Enzyme Inhibitors Not Available TY3H_HUMAN -0.156 galactose 206 DB03989 Not Available Not Available Not Available -0.156 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.156 zanamivir 5721 DB00558 Antiviral Agents.Enzyme Inhibitors.Neuraminidase Inhibitors J05AH01 Not Available -0.156 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.156 nalbuphine 4419 DB00844 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AF02 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.156 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.156 apomorphine 2215 DB00714 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists G04BE07.N04BC07 DRD2_HUMAN DRD1_HUMAN DRD4_HUMAN DRD3_HUMAN DRD5_HUMAN D1IP_HUMAN -0.156 trihexyphenidyl 5572 DB00376 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists N04AA01 ACM1_HUMAN -0.156 propoxyphene 10100 DB00647 Analgesics.Analgesics, Opioid.Antitussives.Narcotics N02AC04.N02AC54.N02AC74 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.156 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN -0.156 digoxin 3062 DB00390 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Cardiotonic Agents.Enzyme Inhibitors C01AA02.C01AA05.C01AA08.V03AB24 AT1A1_HUMAN SO1B1_HUMAN -0.156 methylergometrine 4140 DB00353 Oxytocics Not Available DRD1_HUMAN -0.156 meperidine 4058 DB00454 Adjuvants.Adjuvants, Anesthesia.Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists N02AB02 OPRK_HUMAN NMD3A_HUMAN -0.156 cabergoline 2512 DB00248 Antineoplastic Agents.Antiparkinson Agents.Dopamine Agonists G02CB03.N04BC06 DRD2_HUMAN -0.156 clonidine 2803 DB00575 Adrenergic alpha-Agonists.Analgesics.Antihypertensive Agents.Central Alpha-Agonists.Sympatholytics C02AC01.N02CX02.S01EA03.S01EA04 ADA2A_HUMAN NK2R_HUMAN -0.156 amphetamine 3007 DB00182 Adrenergic Agents.Adrenergic Uptake Inhibitors.Amphetamines.Central Nervous System Stimulants.Dopamine Agents.Dopamine Uptake Inhibitors.Sympathomimetics N06BA01.N06BA02 ADA1A_HUMAN ADA2A_HUMAN SC6A3_HUMAN CART_HUMAN TAAR1_HUMAN #### Component 3 (Correlation 0.267): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 4 O (freq: 386) # Non null, positive weight on side effects 0.193 pseudomembranous.colitis (freq: 48) # High scoring drugs (substructures) 1.142 alclometasone 4630253 DB00240 Anti-inflammatory Agents.Antipruritic Agents.Corticosteroids.Glucocorticoids D07AB10.S01BA10 CBG_HUMAN ANXA1_HUMAN 1.142 ciclesonide 444033 DB01410 Anti-Allergic Agents.Glucocorticoids R03BA08 CBG_HUMAN 1.142 cortisone 222786 DB01380 Anti-inflammatory Agents Not Available Not Available 1.142 mometasone 123620 DB00764 Anti-Allergic Agents.Anti-inflammatory Agents D07AC13.D07XC03.R01AD09.R03BA07 GCR_HUMAN ANXA1_HUMAN 1.142 fluticasone 62924 DB00588 Adrenergic Agents.Anti-Allergic Agents.Anti-inflammatory Agents.Bronchodilator Agents.Dermatologic Agents D07AC17.R01AD08.R03BA05 CBG_HUMAN PA24A_HUMAN GCR_HUMAN 1.142 prednicarbate 52421 DB01130 Anti Inflammatory.Anti-inflammatory Agents.Corticosteroid.Glucocorticoids.Steroidal D07AC18.V01AA03.V01AA07 ANXA1_HUMAN 1.142 halobetasol propionate 48175 DB00596 Anti-inflammatory Agents.Vasoconstrictor Agents D07AC21 ANXA1_HUMAN CBG_HUMAN 1.142 clobetasol 32797 DB01013 Anti-inflammatory Agents.Corticosteroids, topical.Glucocorticoids D07AD01 ANXA1_HUMAN 1.142 fludrocortisone 31378 DB00687 Adrenergic Agents.Anti-inflammatory Agents H02AA02 MCR_HUMAN 1.142 apolar 12536 DB01260 Anti-inflammatory Agents A07EA06.D07AB08.D07AC09.R01AD05.R03BA02.S01BA11 ANXA1_HUMAN 1.142 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN 1.142 spironolactone 5267 DB00421 Aldosterone Antagonists.Diuretics C03DA01 AGTR1_HUMAN MCR_HUMAN 1.142 prednisone 4900 DB00635 Adrenergic Agents.Anti-inflammatory Agents.Antineoplastic Agents.Antineoplastic Agents, Hormonal.Glucocorticoids A07EA03.H02AB07.H02AB15 GCR_HUMAN ANXA1_HUMAN 1.142 prednisolone 4894 DB00860 Adrenergic Agents.Anti-inflammatory Agents.Antineoplastic Agents.Antineoplastic Agents, Hormonal.Glucocorticoids A07EA01.C05AA04.D07AA01.D07AA03.D07AC14.D07XA02.D10AA02.H02AB04.H02AB06.H02AB07.R01AD02.S01BA04.S01CB02.S02BA03.S03BA02 CBG_HUMAN 1.142 methylprednisolone 4159 DB00959 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Glucocorticoids.Neuroprotective Agents D07AA01.D07AC14.D10AA02.H02AB04 GCR_HUMAN ANXA1_HUMAN 1.142 cortisol 3640 DB00741 Anti-inflammatory Agents A01AC03.A07EA02.C05AA01.D07AA02.D07AB02.D07AB11.D07AC16.D07XA01.H02AB09.S01BA02.S01CB03.S02BA01 ANXA1_HUMAN GCR_HUMAN COLI_HUMAN SHBG_HUMAN NOS2A_HUMAN LOX5_HUMAN 1.142 halcinonide 3553 Not Available Not Available Not Available Not Available 1.142 flurandrenolone 3392 DB00846 Anti-inflammatory Agents.Glucocorticoids Not Available CBG_HUMAN PA24A_HUMAN 1.142 fluorometholone 3384 DB00324 Anti-Allergic Agents.Anti-inflammatory Agents.Glucocorticoids C05AA06.D07AB06.D07XB04.D10AA01.S01BA07.S01CB05 PA24A_HUMAN CBG_HUMAN 1.142 fluocinonide 3382 DB01047 Anti-Allergic Agents.Anti-inflammatory Agents.Glucocorticoids C05AA11.D07AC08 CBG_HUMAN PA24A_HUMAN 1.142 fluocinolone acetonide 3381 DB00591 Anti-inflammatory Agents.Antipruritics.Glucocorticoids C05AA10.D07AC04.S01BA15 CBG_HUMAN PA24A_HUMAN 1.142 flunisolide 3379 DB00180 Anti-Asthmatic Agents.Anti-inflammatory Agents R01AD04.R03BA03 CBG_HUMAN PA24A_HUMAN GCR_HUMAN 1.142 flumethasone 3375 DB00223 Anti-inflammatory Agents.Glucocorticoids D07AC10 ANXA1_HUMAN 1.142 dexamethasone 3003 DB01234 Adrenergic Agents.Anti-inflammatory Agents.Antiemetics.Antineoplastic Agents, Hormonal.Glucocorticoids A01AC02.C05AA09.D07AB19.D07XB05.D10AA03.H02AB02.R01AD03.S01BA01.S01CB01.S02BA06.S03BA01 GCR_HUMAN ANXA1_HUMAN NOS2A_HUMAN SDF1_HUMAN DAX1_HUMAN NFKB1_HUMAN 1.142 desoximetasone 3000 DB00547 Anti-inflammatory Agents.Glucocorticoids D07AC03.D07XC02 ANXA1_HUMAN 1.142 budesonide 2462 DB01222 Anti-inflammatory Agents.Bronchodilator Agents.Corticosteroids.Glucocorticoids A07EA06.D07AC09.R01AD05.R03BA02 GCR_HUMAN 1.142 beclomethasone 2308 DB00394 Anti-Asthmatic Agents.Anti-inflammatory Agents.Antiarrhythmic Agents.Corticosteroids.Glucocorticoids A07EA07.D07AC15.R01AD01.R03BA01 CBG_HUMAN ANXA1_HUMAN 1.142 amcinonide 2133 DB00288 Corticosteroids, topical D07AC11 GCR_HUMAN ANXA1_HUMAN 1.142 treprostinil 54786 DB00374 Antihypertensive Agents.Antithrombotic Agents.Vitamin K antagonists B01AC21 CCL23_HUMAN P2Y12_HUMAN PPARD_HUMAN # High scoring drugs (side-effects) 1.514 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available 1.514 azithromycin 2269 DB00207 Anti-Bacterial Agents.Other Macrolides J01FA10 Not Available 1.514 cefuroxime 2658 DB01112 Anti-Bacterial Agents.Cephalosporins J01DC02 Not Available 1.514 cefditoren 9571074 DB01066 Anti-Bacterial Agents J01DD16 Not Available 1.514 cefdinir 6398970 DB00535 Anti-Bacterial Agents.Anti-Infectives J01DD15 PERM_HUMAN 1.514 minocycline 4200 DB01017 Anti-Bacterial Agents.Tetracyclines A01AB23.J01AA08 CYC_HUMAN IL1B_HUMAN LOX5_HUMAN MMP9_HUMAN VEGFA_HUMAN CASP1_HUMAN CASP3_HUMAN 1.514 cephem 2654 DB01415 Anti-Bacterial Agents.Cephalosporins J01DD14 S15A1_HUMAN 1.514 nitrofurantoin 4509 DB00698 Anti-Infective Agents, Urinary.Anti-Infectives J01XE01 Not Available 1.514 cefprozil 2646 DB01150 Anti-Bacterial Agents.Cephalosporins J01DC10 Not Available 1.514 cefadroxil 2610 DB01140 Anti-Bacterial Agents.Cephalosporins J01DB05 S15A1_HUMAN S15A2_HUMAN 1.514 piperacillin 4834 DB00319 Anti-Bacterial Agents.Penicillins J01CA12 Not Available 1.514 cefixime 2675 DB00671 Anti-Bacterial Agents.Cephalosporins J01DD08 Not Available 1.514 cephradine 2673 DB01333 Anti-Bacterial Agents J01DB09 Not Available 1.514 ceftazidime 2650 DB00438 Anti-Bacterial Agents J01DD02 Not Available 1.514 aztreonam 2274 DB00355 Anti-Bacterial Agents J01DF01 Not Available 1.514 cefotetan 50614 DB01330 Anti-Bacterial Agents J01DC05 Not Available 1.514 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available 1.514 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available 1.514 ceftizoxime 2655 DB01332 Anti-Bacterial Agents.Cephalosporins J01DD07 Not Available 1.514 cefoxitin 2637 DB01331 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DC01 Not Available 1.514 cefotaxime 2631 DB00493 Anti-Bacterial Agents J01DD01 Not Available 1.514 cefoperazone 2629 DB01329 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD12 ALBU_HUMAN 1.514 cefazolin 2617 DB01327 Anti-Bacterial Agents.Cephalosporins J01DB04 MRP4_HUMAN ALBU_HUMAN PON1_HUMAN 1.514 ampicillin 2173 DB00415 Anti-Bacterial Agents.Penicillins J01CA01.J01CA02.J01CA06.J01CA14.J01CA15.S01AA19 Not Available 0.661 fluticasone 62924 DB00588 Adrenergic Agents.Anti-Allergic Agents.Anti-inflammatory Agents.Bronchodilator Agents.Dermatologic Agents D07AC17.R01AD08.R03BA05 CBG_HUMAN PA24A_HUMAN GCR_HUMAN 0.661 triamcinolone 5544 DB00620 Adrenergic Agents.Anti-inflammatory Agents.Glucocorticoids A01AC01.D07AB09.D07XB02.H02AB08.R01AD11.R03BA06.S01BA05 CBG_HUMAN ANXA1_HUMAN 0.661 fluocinolone acetonide 3381 DB00591 Anti-inflammatory Agents.Antipruritics.Glucocorticoids C05AA10.D07AC04.S01BA15 CBG_HUMAN PA24A_HUMAN 0.661 mometasone 123620 DB00764 Anti-Allergic Agents.Anti-inflammatory Agents D07AC13.D07XC03.R01AD09.R03BA07 GCR_HUMAN ANXA1_HUMAN 0.661 alclometasone 4630253 DB00240 Anti-inflammatory Agents.Antipruritic Agents.Corticosteroids.Glucocorticoids D07AB10.S01BA10 CBG_HUMAN ANXA1_HUMAN # Non null, negative weight on chemical substructures -0.008 >= 1 any ring size 7 (freq: 68) # Non null, negative weight on side effects -0.896 ataxia (freq: 188) -0.399 hallucinations (freq: 240) # Low scoring drugs (substructures) -0.904 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN -0.904 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.904 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.904 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.904 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.904 compendium 2441 DB01558 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives Not Available GBRA2_HUMAN -0.904 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.904 chlordiazepoxide 2712 DB00475 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA02 GBRA1_HUMAN -0.904 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.904 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -0.904 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.904 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.904 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.904 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.904 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.904 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.904 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.904 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.904 estazolam 3261 DB01215 Anti-anxiety Agents.Anticonvulsants.GABA Modulators N05CD04 BZRP_HUMAN -0.904 fenoldopam 3340 DB00800 Antihypertensive Agents.Dopamine Agonists.Vasodilator Agents C01CA19 DRD5_HUMAN DRD1_HUMAN ADA2B_HUMAN ADA2C_HUMAN ADA2A_HUMAN -0.904 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.904 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.904 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.904 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.904 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.904 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.904 ketotifen 3827 DB00920 Anti-Allergic Agents.Antipruritics.Histamine H1 Antagonists R06AX17.S01GX08 PDE7A_HUMAN HRH1_HUMAN PDE7B_HUMAN -0.904 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.904 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN # Low scoring drugs (side-effects) -2.431 chlorambucil 2708 DB00291 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AA02 Not Available -2.431 sulfadiazine 5215 DB00359 Anti-Infective Agents.Anti-Infectives.Antiprotozoal Agents.Antiprotozoals.Coccidiostats D06BA01.J01EC02 Not Available -2.431 5-fluorocytosine 3366 DB01099 Antifungal Agents.Antifungals.Antimetabolites D01AE21.J02AX01 DNMT1_HUMAN -2.431 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -2.431 alprazolam 2118 DB00404 Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA12 GBRA1_HUMAN GBRA6_HUMAN BZRP_HUMAN GBRA3_HUMAN GBRA4_HUMAN GBRA5_HUMAN GBRA2_HUMAN -2.431 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -2.431 oxazepam 4616 DB00842 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05BA04 GBRA1_HUMAN ALBU_HUMAN -2.431 clonazepam 2802 DB01068 Anticonvulsants.Benzodiazepines.GABA Modulators N03AE01 GBRA1_HUMAN ALBU_HUMAN BZRP_HUMAN -2.431 fluoxetine 3386 DB00472 Antidepressants, Second-Generation.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB03 SC6A4_HUMAN -2.431 paroxetine 4691 DB00715 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB05 SC6A4_HUMAN SC6A2_HUMAN 5HT2A_HUMAN -2.431 sertraline 5203 DB01104 Antidepressants.Antidepressive Agents.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB06 SC6A4_HUMAN CP3A3_HUMAN 5HT1A_HUMAN -2.431 bicarbonate 767 DB01390 Antidiarrheals Not Available Not Available -2.431 promethazine 4927 DB01069 Anti-Allergic Agents.Antipruritics.Histamine H1 Antagonists.Phenothiazine Derivatives D04AA10.R06AD02.R06AD05 CALM_HUMAN DRD2_HUMAN HRH1_HUMAN ACM4_HUMAN ACM1_HUMAN ACM5_HUMAN ADA1A_HUMAN 5HT2A_HUMAN ACM2_HUMAN ACM3_HUMAN -2.431 lithium 28112 DB01356 Not Available D11AX04.N05AN01 IMPA2_HUMAN IMPA1_HUMAN CTNB1_HUMAN GSK3B_HUMAN INPP_HUMAN -2.431 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -2.431 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN -2.431 amiodarone 2156 DB01118 Anti-Arrhythmia Agents.Enzyme Inhibitors.Vasodilator Agents C01BD01 ADA1A_HUMAN ADRB1_HUMAN KCNH2_HUMAN -2.431 valacyclovir 5647 DB00577 Antiviral Agents.Prodrugs J05AB11 Not Available -2.431 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -2.431 BCNU 2578 DB00262 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01AD01 GSHR_HUMAN -2.431 memantine 4054 DB01043 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agents.Excitatory Amino Acid Antagonists N06DX01 NMD3A_HUMAN NMDE1_HUMAN NMDE2_HUMAN -2.431 pentobarbital 4737 DB00312 Adjuvants, Anesthesia.Barbiturates.GABA Modulators.Hypnotics and Sedatives N05CA01 GBRA1_HUMAN -2.431 DCF 4739 DB00552 Antibiotics.Antineoplastic Agents.Enzyme Inhibitors.Immunosuppressive Agents L01XX08 ADA_HUMAN -2.431 secobarbital 5193 DB00418 Adjuvants.Adjuvants, Anesthesia.Barbiturates.GABA Modulators.Hypnotics and Sedatives N05CA06 GBRA1_HUMAN -2.431 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -2.431 methsuximide 6476 DB05246 Anticonvulsants Not Available Not Available -2.431 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -2.431 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -2.431 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN #### Component 53 (Correlation 0.258): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 CC1C(N)CCCC1 (freq: 145) 0.008 Cc1c(N)cccc1 (freq: 125) # Non null, positive weight on side effects 0.944 tinnitus (freq: 293) 0.292 syncope (freq: 348) 0.104 anxiety (freq: 351) 0.095 dyspnea (freq: 433) 0.053 weakness (freq: 231) # High scoring drugs (substructures) 2.282 benazepril 2311 DB00542 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA07 ACET_HUMAN ACE_HUMAN 2.282 oxcarbazepine 34312 DB00776 Anticonvulsants N03AF02 SCN5A_HUMAN 2.282 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN 2.282 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN 2.282 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN 2.282 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN 2.282 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN 2.282 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN 2.282 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available 2.282 tigecycline 5282044 DB00560 Anti-Bacterial Agents.Antibacterial Agents J01AA12 Not Available 2.282 gatifloxacin 5379 DB01044 Anti-Infective Agents.Antibiotics J01MA16.S01AX21 ALBU_HUMAN TOP2A_HUMAN 2.282 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN 2.282 moxifloxacin 4259 DB00218 Anti-Bacterial Agents.Anti-Infective Agents.Quinolones J01MA14.S01AX22 TOP2A_HUMAN 2.282 imatinib 5291 DB00619 Antineoplastic Agents.Protein Kinase Inhibitors L01XE01 ABCG2_HUMAN PGFRB_HUMAN ABL1_HUMAN KIT_HUMAN O43519_HUMAN NTRK1_HUMAN CSF1R_HUMAN MDR1_HUMAN PGFRA_HUMAN DDR1_HUMAN 2.282 norfloxacin 4539 DB01059 Anti-Bacterial Agents.Anti-Infectives.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA06.S01AX12 TOP2A_HUMAN 2.282 lomefloxacin 3948 DB00978 Anti-Infective Agents.Anti-Infective Agents, Urinary.Antitubercular Agents.Photosensitizing Agents J01MA07.S01AX17 TOP2A_HUMAN 2.282 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN 2.282 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN 2.282 vinblastine 13342 DB00570 Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA01 TBB2_HUMAN JUN_HUMAN MDR1_HUMAN 2.282 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN 2.282 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available 2.282 amsacrine 2179 DB00276 Antineoplastic Agents.Intercalating Agents L01XX01 TOP2A_HUMAN KCNH2_HUMAN 2.282 meclofenamate 4036 DB00939 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors M01AG04.M02AA18 PGH1_HUMAN PGH2_HUMAN LOX5_HUMAN 2.282 aripiprazole 60795 DB01238 Antipsychotic Agents.Antipsychotics N05AX12 DRD2_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN 2.282 dasatinib 3062316 DB01254 Protein Kinase Inhibitors L01XE06 STA5B_HUMAN ABL1_HUMAN ABL2_HUMAN SRC_HUMAN FYN_HUMAN LCK_HUMAN YES_HUMAN KIT_HUMAN PGFRB_HUMAN EPHA2_HUMAN 2.282 diclofenac 3032 DB00586 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) D11AX18.M01AB05.M02AA15.S01BC03 PGH1_HUMAN PGH2_HUMAN TTHY_HUMAN 2.282 lanreotide 365716 Not Available Not Available Not Available Not Available 2.282 zafirlukast 5717 DB00549 Anti-Asthmatic Agents.Leukotriene Antagonists R03DC01 CLTR1_HUMAN 2.282 repaglinide 4547 DB00912 Hypoglycemic Agents.Meglitinides A10BX02 IRK1_HUMAN ABCC8_HUMAN IRK11_HUMAN # High scoring drugs (side-effects) 2.024 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN 2.024 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN 2.024 ofloxacin 4583 DB01165 Anti-Bacterial Agents.Anti-Infective Agents, Urinary.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA01.J01MA02.J01MA12.S01AX11.S01AX13.S01AX19.S02AA15.S03AA07 TOP2A_HUMAN 2.024 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN 2.024 medroxyprogesterone 10631 DB00603 Contraceptives.Contraceptives, Oral, Synthetic.Progestins G03AC06.G03DA02.L02AB02 PRGR_HUMAN ESR1_HUMAN 2.024 sumatriptan 5358 DB00669 Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC01 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT2B_HUMAN 2.024 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN 2.024 hydromorphone 3648 DB00327 Analgesics, Opioid.Narcotics N02AA03 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN 2.024 oxycodone 4635 DB00497 Analgesics, Opioid.Antitussives.Narcotics.Opiate Agonists N02AA05 OPRM_HUMAN OPRK_HUMAN OPRD_HUMAN 2.024 clonidine 2803 DB00575 Adrenergic alpha-Agonists.Analgesics.Antihypertensive Agents.Central Alpha-Agonists.Sympatholytics C02AC01.N02CX02.S01EA03.S01EA04 ADA2A_HUMAN NK2R_HUMAN 2.024 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available 2.024 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 2.024 octreotide 54374 DB00104 Anabolic Agents.Antineoplastic Agents, Hormonal.Gastrointestinal Agents.Hormone Replacement Agents H01CB02 SSR1_HUMAN SSR5_HUMAN NK2R_HUMAN 2.024 tramadol 5523 DB00193 Analgesics.Analgesics, Opioid.Narcotics N02AX02 OPRM_HUMAN SC6A2_HUMAN 5HT2C_HUMAN OPRK_HUMAN SC6A4_HUMAN 2.024 thalidomide 5426 DB01041 Angiogenesis Inhibitors.Immunosuppressive Agents.Leprostatic Agents.Teratogens L04AX02 TNFA_HUMAN NFKB1_HUMAN PGH2_HUMAN 2.024 saquinavir 60787 DB01232 Anti-HIV Agents.HIV Protease Inhibitors J05AE01 TNFA_HUMAN ALBU_HUMAN MDR1_HUMAN MRP1_HUMAN MRP2_HUMAN ABCG2_HUMAN 2.024 propofol 4943 DB00818 Anesthetics, Intravenous.Anticonvulsants.Antiemetics.Free Radical Scavengers.Hypnotics and Sedatives N01AX10 GBRA1_HUMAN FAAH_HUMAN ALBU_HUMAN 2.024 gadofosveset trisodium 158440 Not Available Not Available Not Available Not Available 2.024 imatinib 5291 DB00619 Antineoplastic Agents.Protein Kinase Inhibitors L01XE01 ABCG2_HUMAN PGFRB_HUMAN ABL1_HUMAN KIT_HUMAN O43519_HUMAN NTRK1_HUMAN CSF1R_HUMAN MDR1_HUMAN PGFRA_HUMAN DDR1_HUMAN 2.024 losartan 3961 DB00678 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Anti-Arrhythmia Agents.Antiarrhythmic Agents.Antihypertensive Agents C09CA01 AGTR1_HUMAN 2.024 delavirdine 5625 DB00705 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG02 Not Available 2.024 selegiline 5195 DB01037 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopaminergics.Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD01 AOFB_HUMAN 2.024 telmisartan 65999 DB00966 Angiotensin II Type 1 Receptor Blockers.Angiotensin-converting Enzyme Inhibitors C09CA07 AGTR1_HUMAN 2.024 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN 2.024 ropivacaine 71273 DB00296 Anesthetics.Anesthetics, Local.Local Anesthetics N01BB09 SC10A_HUMAN 2.024 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN 2.024 doxazosin 3157 DB00590 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Anticholesteremic Agents.Antihypertensive Agents.Vasodilator Agents C02CA04 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN 2.024 isosorbide-5-mononitrate 27661 DB01020 Nitrates and Nitrites.Nitric Oxide Donors.Vasodilator Agents C01DA14 ANPRA_HUMAN 2.024 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.445 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.445 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.445 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.445 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.445 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.445 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.445 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.445 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.445 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.445 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.445 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.445 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.445 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.445 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.445 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.445 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.445 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.445 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.445 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.445 lactate 612 DB04398 Not Available Not Available Not Available -0.445 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.445 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.445 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.445 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.445 abacavir 1971 DB01048 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF06 Not Available -0.445 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.445 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.445 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.445 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN # Low scoring drugs (side-effects) -1.105 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -1.105 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -1.105 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -1.105 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -1.105 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -1.105 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -1.105 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -1.105 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -1.105 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -1.105 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -1.105 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -1.105 lactate 612 DB04398 Not Available Not Available Not Available -1.105 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -1.105 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -1.105 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -1.105 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -1.105 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -1.105 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -1.105 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -1.105 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -1.105 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -1.105 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -1.105 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -1.105 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -1.105 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -1.105 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -1.105 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -1.105 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -1.105 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN #### Component 36 (Correlation 0.253): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 >= 2 saturated or aromatic heteroatom-containing ring size 5 (freq: 75) 0.008 >= 3 any ring size 5 (freq: 22) # Non null, positive weight on side effects 0.884 AML (freq: 11) 0.454 pituitary.adenomas (freq: 4) 0.083 bacteremia (freq: 8) 0.067 myalgia (freq: 353) # High scoring drugs (substructures) 3.341 vinorelbine 5672 DB00361 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CA04 TBB2_HUMAN 3.341 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available 3.341 teniposide 5396 DB00444 Antineoplastic Agents.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors L01CB02 TOP2A_HUMAN 3.341 vitamin B12 2891 DB00115 Antianemic Agents.Essential Vitamin.Vitamins (Vitamin B Complex) B03BA01.B03BB01 AMNLS_HUMAN TCO1_HUMAN MTRR_HUMAN TCO2_HUMAN MMAA_HUMAN MMAB_HUMAN CUBN_HUMAN MUTA_HUMAN MMAC_HUMAN 3.341 hydroxocobalamin 4479097 DB00200 Anti-anemic Agents.Hematinics.Nutritional Supplement.Vitamin B Complex B03BA03.V03AB33 MMAC_HUMAN TCO2_HUMAN MMAA_HUMAN AMNLS_HUMAN TCO1_HUMAN MUTA_HUMAN MTRR_HUMAN MMAB_HUMAN METH_HUMAN CUBN_HUMAN 3.341 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available 3.341 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN 3.341 vinblastine 13342 DB00570 Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA01 TBB2_HUMAN JUN_HUMAN MDR1_HUMAN 3.341 vincristine 5978 DB00541 Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Tubulin Modulators L01CA02 TBB2_HUMAN 3.341 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN 3.341 buserelin 42615 Not Available Not Available Not Available Not Available 3.341 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 3.341 verteporfin 5362420 DB00460 Antineoplastic Agents.Antineovascularisation Agents.Photosensitizing Agents S01LA01 Not Available 3.341 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN 3.341 bromocriptine 2443 DB01200 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists.Hormone Antagonists G02CB01.N04BC01 DRD2_HUMAN CP3A3_HUMAN CREB1_HUMAN ADCY7_HUMAN SMS_HUMAN 3.341 olmesartan medoxomil 130881 DB00275 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA08 AGTR1_HUMAN 3.341 bleomycin 72467 DB00290 Antibiotics, Antineoplastic.Antimetabolites L01DC01 DNL3_HUMAN DNL1_HUMAN 3.341 tiotropium 60831 DB01409 Anticholinergic Agents.Bronchodilator Agents.Cholinergic Antagonists.Muscarinic Antagonists.Parasympatholytics R03BB04 ACM3_HUMAN 3.341 ergotamine 3251 DB00696 Adrenergic alpha-Agonists.Analgesics, Non-Narcotic.Sympatholytics.Vasoconstrictor Agents N02CA01.N02CA02 ADA1A_HUMAN 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN ADA2A_HUMAN DRD2_HUMAN ADA2B_HUMAN SC6A2_HUMAN 3.341 dihydroergotamine 3066 DB00320 Analgesics.Analgesics, Non-Narcotic.Anti-migraine Agents.Dopamine Agonists.Sympatholytics.Vasoconstrictor Agents N02CA01 5HT1D_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 3.289 ketorolac 3826 DB00465 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors M01AB15.S01BC05 PGH1_HUMAN PGH2_HUMAN 3.289 etoposide 3310 DB00773 Antineoplastic Agents, Phytogenic.Nucleic Acid Synthesis Inhibitors L01CB01 TOP2A_HUMAN MP2K7_HUMAN 3.289 terconazole 5404 DB00251 Antifungal Agents.Antifungals G01AG02 CP51A_HUMAN 3.289 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available 3.289 ketoconazole 3823 DB01026 Antifungal Agents.Antifungals D01AC08.G01AF11.J02AB02 CP51A_HUMAN 3.289 oxacillin 4607 DB00713 Anti-Bacterial Agents.Penicillins J01CF01.J01CF02.J01CF04.J01CF05 Not Available 3.289 dicloxacillin 3040 DB00485 Anti-Bacterial Agents J01CF01 Not Available 3.289 cefazolin 2617 DB01327 Anti-Bacterial Agents.Cephalosporins J01DB04 MRP4_HUMAN ALBU_HUMAN PON1_HUMAN 3.289 cefditoren 9571074 DB01066 Anti-Bacterial Agents J01DD16 Not Available # High scoring drugs (side-effects) 8.814 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN 8.814 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available 8.814 CFB 119182 DB00631 Antimetabolites.Antineoplastic Agents.Purine analogues L01BB06 DPOLA_HUMAN RIR1_HUMAN 7.936 ritonavir 5076 DB00503 Anti-HIV Agents.HIV Protease Inhibitors J05AE03 Not Available 7.936 procarbazine 4915 DB01168 Antineoplastic Agents L01XB01 Not Available 7.936 azathioprine 2265 DB00993 Antimetabolites.Antimetabolites, Antineoplastic.Antirheumatic Agents.Immunosuppressive Agents L04AX01 AMPD3_HUMAN HPRT_HUMAN PUR1_HUMAN IMDH1_HUMAN IMDH2_HUMAN GUAA_HUMAN GMPR1_HUMAN GMPR2_HUMAN PUR8_HUMAN B1AQM5_HUMAN AMPD1_HUMAN AMPD2_HUMAN 7.936 docetaxel 3143 DB01248 Antimalarials.Antineoplastic Agents.Antineoplastic Agents, Phytogenic.Radiation-Sensitizing Agents L01CD02 BCL2_HUMAN TBB1_HUMAN 7.936 fludarabine 3367 DB01073 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BB05 DPOLA_HUMAN RIR1_HUMAN BCL2_HUMAN STAT1_HUMAN ADA_HUMAN 7.936 saquinavir 60787 DB01232 Anti-HIV Agents.HIV Protease Inhibitors J05AE01 TNFA_HUMAN ALBU_HUMAN MDR1_HUMAN MRP1_HUMAN MRP2_HUMAN ABCG2_HUMAN 7.8 teniposide 5396 DB00444 Antineoplastic Agents.Enzyme Inhibitors.Nucleic Acid Synthesis Inhibitors L01CB02 TOP2A_HUMAN 7.8 6-thioguanine 5473385 DB00352 Antimetabolites, Antineoplastic L01BB03 HPRT_HUMAN IMDH1_HUMAN PUR1_HUMAN 6.727 risperidone 5073 DB00734 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists.Serotonin Antagonists N05AX08 HRH1_HUMAN DRD2_HUMAN ADA1A_HUMAN ADRB1_HUMAN 5HT2A_HUMAN ADA1B_HUMAN 6.727 leuprolide acetate 3911 DB00007 Anti-Estrogen Agents.Antineoplastic Agents L02AE02 GNRHR_HUMAN 6.727 buserelin 42615 Not Available Not Available Not Available Not Available 6.59 goserelin 47725 DB00014 Antineoplastic Agents.Antineoplastic Agents, Hormonal L02AE03 LSHR_HUMAN 0.823 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 0.823 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN 0.823 caspofungin 5311039 DB00520 Antifungal Agents.Antifungals J02AX04 Not Available 0.686 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available 0.686 indinavir 3706 DB00224 Anti-HIV Agents.HIV Protease Inhibitors J05AE02 Not Available -0.055 hydromorphone 3648 DB00327 Analgesics, Opioid.Narcotics N02AA03 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.055 oxycodone 4635 DB00497 Analgesics, Opioid.Antitussives.Narcotics.Opiate Agonists N02AA05 OPRM_HUMAN OPRK_HUMAN OPRD_HUMAN -0.055 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN -0.055 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.055 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN -0.055 naltrexone 4428 DB00704 Alcohol Antagonists.Anti-craving Agents.Depressants.Narcotic Antagonists.Opiate Antagonists N07BB04 OPRM_HUMAN TNFA_HUMAN OPRK_HUMAN OPRD_HUMAN -0.055 bupropion 444 DB01156 Antidepressive Agents.Antidepressive Agents, Second-Generation.Dopamine Uptake Inhibitors N07BA02 SC6A3_HUMAN SC6A2_HUMAN -0.055 tramadol 5523 DB00193 Analgesics.Analgesics, Opioid.Narcotics N02AX02 OPRM_HUMAN SC6A2_HUMAN 5HT2C_HUMAN OPRK_HUMAN SC6A4_HUMAN -0.055 nicotine 942 DB00184 Anti-craving Agents.Autonomic drugs.Central Nervous System Agents.Ganglionic Stimulants.Nicotinic Agonists A11HA01.C04AC01.C10AD02.N07BA01 ACHA2_HUMAN MGR2_HUMAN ACHB2_HUMAN ACHA7_HUMAN ACHA4_HUMAN MGR3_HUMAN ACH10_HUMAN ACHA9_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.305 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.305 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.305 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.305 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.305 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.305 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.305 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN -0.305 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.305 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.305 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.305 diazepam 3016 DB00829 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.Anticonvulsants.Antiemetics.GABA Modulators.Hypnotics and Sedatives.Muscle Relaxants, Central N05BA01.N05BA17 BZRP_HUMAN GBRA1_HUMAN GBRA2_HUMAN GBRA3_HUMAN -0.305 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.305 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.305 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.305 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.305 flurazepam 3393 DB00690 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD01 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.305 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.305 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.305 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.305 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.305 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.305 lorazepam 3958 DB00186 Anti-anxiety Agents.Anticonvulsants.Antiemetics.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05BA06 GBRA6_HUMAN BZRP_HUMAN GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN -0.305 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.305 midazolam 4192 DB00683 Adjuvants, Anesthesia.Anesthetics, Intravenous.Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05CD08 GBRA1_HUMAN GBRB1_HUMAN GBRB3_HUMAN GBRA5_HUMAN GBRA3_HUMAN GBRA2_HUMAN GBRB2_HUMAN GBRA4_HUMAN GBRA6_HUMAN -0.305 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.305 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.305 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.305 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.305 oxazepam 4616 DB00842 Anti-anxiety Agents.GABA Modulators.Hypnotics and Sedatives N05BA04 GBRA1_HUMAN ALBU_HUMAN # Low scoring drugs (side-effects) -0.192 cyclopentolate 2905 DB00979 Antimuscarinic eye preparations.Muscarinic Antagonists.Mydriatics.Parasympatholytics S01FA04 ACM1_HUMAN -0.192 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.192 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.192 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.192 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.192 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.192 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.192 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.192 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.192 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.192 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN -0.192 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN -0.192 alpha-methyl-p-tyrosine 3125 DB00765 Enzyme Inhibitors Not Available TY3H_HUMAN -0.192 galactose 206 DB03989 Not Available Not Available Not Available -0.192 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.192 zanamivir 5721 DB00558 Antiviral Agents.Enzyme Inhibitors.Neuraminidase Inhibitors J05AH01 Not Available -0.192 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.192 nalbuphine 4419 DB00844 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AF02 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.192 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.192 apomorphine 2215 DB00714 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists G04BE07.N04BC07 DRD2_HUMAN DRD1_HUMAN DRD4_HUMAN DRD3_HUMAN DRD5_HUMAN D1IP_HUMAN -0.192 trihexyphenidyl 5572 DB00376 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists N04AA01 ACM1_HUMAN -0.192 propoxyphene 10100 DB00647 Analgesics.Analgesics, Opioid.Antitussives.Narcotics N02AC04.N02AC54.N02AC74 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.192 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN -0.192 digoxin 3062 DB00390 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Cardiotonic Agents.Enzyme Inhibitors C01AA02.C01AA05.C01AA08.V03AB24 AT1A1_HUMAN SO1B1_HUMAN -0.192 methylergometrine 4140 DB00353 Oxytocics Not Available DRD1_HUMAN -0.192 meperidine 4058 DB00454 Adjuvants.Adjuvants, Anesthesia.Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists N02AB02 OPRK_HUMAN NMD3A_HUMAN -0.192 cabergoline 2512 DB00248 Antineoplastic Agents.Antiparkinson Agents.Dopamine Agonists G02CB03.N04BC06 DRD2_HUMAN -0.192 clonidine 2803 DB00575 Adrenergic alpha-Agonists.Analgesics.Antihypertensive Agents.Central Alpha-Agonists.Sympatholytics C02AC01.N02CX02.S01EA03.S01EA04 ADA2A_HUMAN NK2R_HUMAN -0.192 amphetamine 3007 DB00182 Adrenergic Agents.Adrenergic Uptake Inhibitors.Amphetamines.Central Nervous System Stimulants.Dopamine Agents.Dopamine Uptake Inhibitors.Sympathomimetics N06BA01.N06BA02 ADA1A_HUMAN ADA2A_HUMAN SC6A3_HUMAN CART_HUMAN TAAR1_HUMAN #### Component 47 (Correlation 0.252): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 Cc1ccc(C)cc1 (freq: 50) 0.008 S(~C)(~H) (freq: 8) # Non null, positive weight on side effects 0.948 Aortic.valve.incompetence (freq: 2) 0.241 aortic.stenosis (freq: 6) 0.163 hyperkalemia (freq: 93) 0.13 patent.ductus.arteriosus (freq: 3) 0.008 tenesmus (freq: 36) # High scoring drugs (substructures) 4.175 lanreotide 365716 Not Available Not Available Not Available Not Available 4.091 rifapentine 6323497 DB01201 Antibiotics, Antitubercular.Antimycobacterials.Leprostatic Agents J04AB05 Not Available 4.091 rifampicin 5381226 DB01045 Antibiotics.Antibiotics, Antitubercular.Antituberculosis Agents.Enzyme Inhibitors.Leprostatic Agents.Nucleic Acid Synthesis Inhibitors J04AB02 MDR1_HUMAN PXR_HUMAN 4.091 zafirlukast 5717 DB00549 Anti-Asthmatic Agents.Leukotriene Antagonists R03DC01 CLTR1_HUMAN 4.091 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available 4.091 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN 4.091 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available 4.091 rifabutin 5361912 DB00615 Anti-Bacterial Agents.Antibiotics, Antitubercular J04AB04 HS90A_HUMAN ENPL_HUMAN 4.091 N-trifluoroacetyladriamycin-14-valerate 41744 DB00385 Antineoplastic Agents L01DB09 TOP2A_HUMAN 4.091 repaglinide 4547 DB00912 Hypoglycemic Agents.Meglitinides A10BX02 IRK1_HUMAN ABCC8_HUMAN IRK11_HUMAN 4.091 idarubicin 3685 DB01177 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB06 TOP2A_HUMAN 4.091 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN 4.091 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN 4.091 mycophenolic acid 508230 DB01024 Antibiotics, Antineoplastic.Enzyme Inhibitors L04AA06 IMDH2_HUMAN IMDH1_HUMAN IMDH2_CRIGR 4.091 nabilone 39860 DB00486 Anti-anxiety Agents.Antiemetics A04AD11 CNR2_HUMAN CNR1_HUMAN 4.091 candesartan 2541 DB00796 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA06 AGTR1_HUMAN 4.091 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available 4.091 telmisartan 65999 DB00966 Angiotensin II Type 1 Receptor Blockers.Angiotensin-converting Enzyme Inhibitors C09CA07 AGTR1_HUMAN 4.091 dutasteride 152945 DB01126 Anti-baldness Agents.Antihyperplasia Agents.Enzyme Inhibitors G04CB02 S5A1_HUMAN S5A2_HUMAN 4.091 olmesartan medoxomil 130881 DB00275 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA08 AGTR1_HUMAN 4.091 losartan 3961 DB00678 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Anti-Arrhythmia Agents.Antiarrhythmic Agents.Antihypertensive Agents C09CA01 AGTR1_HUMAN 4.091 eprosartan 60879 DB00876 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA02 AGTR1_HUMAN 4.091 Ly 166548 DB00362 Antibiotics, Antifungal J02AX06 Not Available 4.091 irbesartan 3749 DB01029 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA04 AGTR1_HUMAN ANGT_HUMAN JUN_HUMAN 4.091 letrozole 3902 DB01006 Antineoplastic Agents.Aromatase Inhibitors L02BG04 ESR1_HUMAN ERBB2_HUMAN CP19A_HUMAN 4.091 citalopram 2771 DB00215 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB04.N06AB10 SC6A4_HUMAN 4.091 pemetrexed 60843 DB00642 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Enzyme Inhibitors.Folic Acid Antagonists L01BA04 TYSY_HUMAN DYR_HUMAN O14659_HUMAN PUR2_HUMAN 4.091 valsartan 5650 DB00177 Angiotensin II Receptor Antagonists.Antihypertensive Agents C09CA03 AGTR1_HUMAN 4.091 celecoxib 2662 DB00482 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors L01XX33.M01AH01 PGH2_HUMAN PDPK1_HUMAN # High scoring drugs (side-effects) 22.793 lanreotide 365716 Not Available Not Available Not Available Not Available 19.897 celecoxib 2662 DB00482 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors L01XX33.M01AH01 PGH2_HUMAN PDPK1_HUMAN 5.571 naproxen 1302 DB00788 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Gout Suppressants G02CC02.M01AE02.M02AA12 PGH1_HUMAN PGH2_HUMAN 3.375 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 3.375 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN 2.806 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN 2.806 argatroban 2232 DB00278 Anticoagulants.Platelet Aggregation Inhibitors B01AE03 THRB_HUMAN 2.636 candesartan 2541 DB00796 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA06 AGTR1_HUMAN 2.105 progesterone 4920 DB00396 Contraceptives.Progestins G03AC06.G03DA02.G03DA03.G03DA04.L02AB02 PRGR_HUMAN ESR1_HUMAN CP17A_HUMAN 0.44 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available 0.44 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 0.44 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN 0.44 octreotide 54374 DB00104 Anabolic Agents.Antineoplastic Agents, Hormonal.Gastrointestinal Agents.Hormone Replacement Agents H01CB02 SSR1_HUMAN SSR5_HUMAN NK2R_HUMAN 0.44 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available 0.44 phenytoin 1775 DB00252 Anticonvulsants N03AB02.N03AB04.N03AB05 SCN5A_HUMAN SCN1A_HUMAN 0.44 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN 0.44 indomethacin 3715 DB00328 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cardiovascular Agents.Cyclooxygenase Inhibitors.Gout Suppressants.Nonsteroidal Antiinflammatory Agents (NSAIDs).Tocolytic Agents C01EB03.M01AB01 PGH1_HUMAN PGH2_HUMAN 0.401 TMC114 213039 DB01264 Antiviral Agents.HIV Protease Inhibitors J05AE10 Not Available 0.401 venlafaxine 5656 DB00285 Analgesics.Antidepressants.Antidepressive Agents, Second-Generation.Serotonin Uptake Inhibitors N06AX16.N06AX23 SC6A4_HUMAN SC6A2_HUMAN 5HT1A_HUMAN 5HT1B_HUMAN 5HT2A_HUMAN 0.401 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE 0.401 cyclophosphamide 2907 DB00531 Antineoplastic Agents.Antineoplastic Agents, Alkylating.Antirheumatic Agents.Immunosuppressive Agents.Mutagens.Myeloablative Agonists L01AA01.L01DB07 Not Available 0.401 quinapril 5005 DB00881 Angiotensin-converting Enzyme Inhibitors.Antihypertensive Agents C09AA06 ACET_HUMAN ACE_HUMAN 0.401 bortezomib 93860 DB00188 Antineoplastic Agents.Protease Inhibitors L01XX32 PSMD2_HUMAN PSMD1_HUMAN PSB1_HUMAN PSB5_HUMAN PSB2_HUMAN 0.401 tramadol 5523 DB00193 Analgesics.Analgesics, Opioid.Narcotics N02AX02 OPRM_HUMAN SC6A2_HUMAN 5HT2C_HUMAN OPRK_HUMAN SC6A4_HUMAN 0.401 thalidomide 5426 DB01041 Angiogenesis Inhibitors.Immunosuppressive Agents.Leprostatic Agents.Teratogens L04AX02 TNFA_HUMAN NFKB1_HUMAN PGH2_HUMAN 0.401 saquinavir 60787 DB01232 Anti-HIV Agents.HIV Protease Inhibitors J05AE01 TNFA_HUMAN ALBU_HUMAN MDR1_HUMAN MRP1_HUMAN MRP2_HUMAN ABCG2_HUMAN 0.401 pamidronate 4674 DB00282 Anti-inflammatory Agents.Antineoplastic Agents.Bisphosphonates.Bone Density Conservation Agents M05BA03 FPPS_HUMAN 0.401 aripiprazole 60795 DB01238 Antipsychotic Agents.Antipsychotics N05AX12 DRD2_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN 0.401 dexmedetomidine 60612 DB00633 Adrenergic alpha-Agonists.Analgesics.Analgesics, Non-Narcotic.Hypnotics and Sedatives N05CM18 ADA2A_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.245 amitriptyline 2160 DB00321 Adrenergic Uptake Inhibitors.Analgesics, Non-Narcotic.Antidepressive Agents, Tricyclic N06AA09 SC6A4_HUMAN SC6A2_HUMAN KCNQ2_HUMAN ADA2A_HUMAN -0.245 amoxapine 2170 DB00543 Adrenergic Uptake Inhibitors.Antidepressive Agents, Second-Generation.Dopamine Antagonists.Neurotransmitter Uptake Inhibitors.Serotonin Uptake Inhibitors N06AA17 SC6A4_HUMAN SC6A2_HUMAN -0.245 azelastine 2267 DB00972 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Bronchodilator Agents.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating.Lipoxygenase Inhibitors.Platelet Aggregation Inhibitors R01AC03.R06AX19.S01GX07 HRH1_HUMAN -0.245 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.245 carbamazepine 2554 DB00564 Analgesics.Analgesics, Non-Narcotic.Anticonvulsants.Antimanic Agents N03AF01 SCN5A_HUMAN -0.245 clomipramine 2801 DB01242 Antidepressive Agents, Tricyclic.Serotonin Uptake Inhibitors N06AA04 SC6A4_HUMAN SC6A2_HUMAN Q5TZY3_HUMAN 5HT2A_HUMAN -0.245 cyclobenzaprine 2895 DB00924 Antidepressive Agents, Tricyclic.Muscle Relaxants.Muscle Relaxants, Central.Skeletal Muscle Relaxants.Tranquilizing Agents M03BX08 5HT2A_HUMAN -0.245 cyproheptadine 2913 DB00434 Anti-Allergic Agents.Antihistamine derivatives.Antipruritics.Gastrointestinal Agents.Histamine H1 Antagonists.Serotonin Antagonists R06AX02 5HT2A_HUMAN HRH1_HUMAN -0.245 desipramine 2995 DB01151 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Enzyme Inhibitors.Norepinephrine-Reuptake Inhibitors N06AA01 ACM1_HUMAN SC6A2_HUMAN ADRB2_HUMAN ACM2_HUMAN SC6A4_HUMAN HRH1_HUMAN ADRB1_HUMAN ASM_HUMAN -0.245 doxepin 3158 DB01142 Anti-anxiety Agents.Antidepressants.Antidepressive Agents, Tricyclic.Antipruritics.Histamine Antagonists.Norepinephrine-Reuptake Inhibitors N06AA12 SC6A4_HUMAN SC6A2_HUMAN HRH1_HUMAN HRH2_HUMAN -0.245 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.245 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN -0.245 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.245 galantamine 3449 DB00674 Cholinesterase Inhibitors.Nootropic Agents.Parasympathomimetics N06DA04 ACES_HUMAN -0.245 atropine 3661 DB00572 Adjuvants, Anesthesia.Anti-Arrhythmia Agents.Bronchodilator Agents.Muscarinic Antagonists.Mydriatics.Parasympatholytics A03BA01.A03BA03.A03BB02.N04AC01.N04AC30.S01FA01.S01FA05 ACM2_HUMAN ACM1_HUMAN ACM4_HUMAN ACM5_HUMAN ACM3_HUMAN ACES_HUMAN -0.245 imipramine 3696 DB00458 Adrenergic Uptake Inhibitors.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA02.N06AA03.N06AA06 SC6A2_HUMAN SC6A4_HUMAN AA1R_HUMAN -0.245 ipratropium bromide 3746 DB00332 Antimuscarinics.Antispasmodics.Bronchodilator Agents.Cholinergic Antagonists R01AX03.R03BB01 ACM1_HUMAN ACM2_HUMAN -0.245 loratadine 3957 DB00455 Anti-Allergic Agents.Antihistamines.Antipruritics.Histamine H1 Antagonists, Non-Sedating C09AA03.R06AX13.R06AX27 HRH1_HUMAN -0.245 loxapine 3964 DB00408 Antipsychotic Agents.Antipsychotics.Dopamine Antagonists N05AH01 DRD1_HUMAN DRD2_HUMAN -0.245 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN -0.245 nevirapine 4463 DB00238 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG01 Not Available -0.245 nortriptyline 4543 DB00540 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA10 SC6A4_HUMAN SC6A2_HUMAN ALBU_HUMAN -0.245 olanzapine 4585 DB00334 Antiemetics.Antipsychotic Agents.Antipsychotics.Serotonin Uptake Inhibitors N05AH03 DRD2_HUMAN 5HT2C_HUMAN DRD3_HUMAN ADA1B_HUMAN ACM5_HUMAN DRD1_HUMAN ACM1_HUMAN ACM3_HUMAN 5HT2A_HUMAN DRD4_HUMAN HRH1_HUMAN ACM4_HUMAN ACM2_HUMAN -0.245 protriptyline 4976 DB00344 Adrenergic Uptake Inhibitors.Antidepressive Agents.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA11 SC6A2_HUMAN SC6A4_HUMAN -0.245 trimipramine 5584 DB00726 Adrenergic Uptake Inhibitors.Antidepressants.Antidepressive Agents, Tricyclic.Norepinephrine-Reuptake Inhibitors N06AA06 SC6A4_HUMAN SC6A2_HUMAN -0.245 oxcarbazepine 34312 DB00776 Anticonvulsants N03AF02 SCN5A_HUMAN -0.245 olopatadine 60865 DB00768 Anti-Allergic Agents.Anti-Inflammatory Agents, Non-Steroidal.Antihistamines.Histamine H1 Antagonists.Histamine H1 Antagonists, Non-Sedating R01AC08.S01GX09 HRH1_HUMAN S10A1_HUMAN -0.245 desloratadine 124087 DB00967 Antihistamines.Cholinergic Antagonists.Histamine H1 Antagonists, Non-Sedating R06AX27 HRH1_HUMAN -0.245 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE # Low scoring drugs (side-effects) -0.13 vigabatrin 5665 DB01080 Anticonvulsants.Enzyme Inhibitors.GABA Agents N03AG04 GABT_HUMAN -0.13 triazolam 5556 DB00897 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators N05CD05 BZRP_HUMAN -0.13 flumazenil 3373 DB01205 Antidotes.GABA Modulators V03AB25 GBRA1_HUMAN -0.13 temazepam 5391 DB00231 Adjuvants, Anesthesia.Anti-anxiety Agents.Benzodiazepines.GABA Modulators.Hypnotics and Sedatives N05CD07 BZRP_HUMAN -0.13 isocarboxazid 3759 DB01247 Antidepressants.Antidepressive Agents.Monoamine Oxidase Inhibitors N06AF01 AOFA_HUMAN AOFB_HUMAN -0.13 rimantadine 5071 DB00478 Antiviral Agents.Nucleic Acid Synthesis Inhibitors J05AC02 Not Available -0.13 moricizine 34633 DB00680 Anti-Arrhythmia Agents Not Available SCN5A_HUMAN -0.13 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.13 ketamine 3821 DB01221 Analgesics.Anesthetics, Dissociative.Excitatory Amino Acid Antagonists.General Anesthetics N01AX03.N01AX14 NMD3A_HUMAN NK1R_HUMAN -0.13 alpha-methyl-p-tyrosine 3125 DB00765 Enzyme Inhibitors Not Available TY3H_HUMAN -0.13 galactose 206 DB03989 Not Available Not Available Not Available -0.13 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.13 zanamivir 5721 DB00558 Antiviral Agents.Enzyme Inhibitors.Neuraminidase Inhibitors J05AH01 Not Available -0.13 benztropine 2344 DB00245 Antidyskinetics.Antiparkinson Agents.Dopamine Uptake Inhibitors.Muscarinic Antagonists.Parasympatholytics N04AC01 ACM1_HUMAN SC6A3_HUMAN -0.13 nalbuphine 4419 DB00844 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AF02 OPRK_HUMAN OPRM_HUMAN OPRD_HUMAN -0.13 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.13 apomorphine 2215 DB00714 Antidyskinetics.Antiparkinson Agents.Dopamine Agonists G04BE07.N04BC07 DRD2_HUMAN DRD1_HUMAN DRD4_HUMAN DRD3_HUMAN DRD5_HUMAN D1IP_HUMAN -0.13 trihexyphenidyl 5572 DB00376 Antidyskinetics.Antiparkinson Agents.Muscarinic Antagonists N04AA01 ACM1_HUMAN -0.13 propoxyphene 10100 DB00647 Analgesics.Analgesics, Opioid.Antitussives.Narcotics N02AC04.N02AC54.N02AC74 OPRM_HUMAN OPRD_HUMAN OPRK_HUMAN -0.13 buprenorphine 2476 DB00921 Analgesics, Opioid.Narcotic Antagonists.Narcotics N02AE01.N07BC01 OPRK_HUMAN OPRM_HUMAN -0.13 digoxin 3062 DB00390 Anti-Arrhythmia Agents.Antiarrhythmic Agents.Cardiotonic Agents.Enzyme Inhibitors C01AA02.C01AA05.C01AA08.V03AB24 AT1A1_HUMAN SO1B1_HUMAN -0.13 methylergometrine 4140 DB00353 Oxytocics Not Available DRD1_HUMAN -0.13 meperidine 4058 DB00454 Adjuvants.Adjuvants, Anesthesia.Analgesics.Analgesics, Opioid.Narcotics.Opiate Agonists N02AB02 OPRK_HUMAN NMD3A_HUMAN -0.13 cabergoline 2512 DB00248 Antineoplastic Agents.Antiparkinson Agents.Dopamine Agonists G02CB03.N04BC06 DRD2_HUMAN -0.13 clonidine 2803 DB00575 Adrenergic alpha-Agonists.Analgesics.Antihypertensive Agents.Central Alpha-Agonists.Sympatholytics C02AC01.N02CX02.S01EA03.S01EA04 ADA2A_HUMAN NK2R_HUMAN -0.13 amphetamine 3007 DB00182 Adrenergic Agents.Adrenergic Uptake Inhibitors.Amphetamines.Central Nervous System Stimulants.Dopamine Agents.Dopamine Uptake Inhibitors.Sympathomimetics N06BA01.N06BA02 ADA1A_HUMAN ADA2A_HUMAN SC6A3_HUMAN CART_HUMAN TAAR1_HUMAN -0.13 tolterodine 5512 DB01036 Anti-Incontinence Agents.Antispasmodics.Genitourinary Smooth Muscle Relaxants.Muscarinic Antagonists G04BD07 ACM1_HUMAN ACM2_HUMAN ACM3_HUMAN -0.13 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.13 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN #### Component 90 (Correlation 0.22): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 N-C:C:C:N (freq: 50) 0.008 N-C:C:C-N (freq: 60) # Non null, positive weight on side effects 0.973 cardiomyopathy (freq: 46) 0.209 arthralgia (freq: 367) 0.028 intermittent.abdominal.pain (freq: 1) 0.028 lung.abscess (freq: 1) 0.028 milia (freq: 1) 0.028 pneumoconiosis (freq: 1) 0.028 respiratory.distress.syndrome (freq: 1) 0.028 graft.versus.host.reaction (freq: 1) 0.028 tinea.cruris (freq: 1) 0.028 Hypogammaglobulinemia (freq: 1) 0.028 hyphaema (freq: 1) 0.028 histoplasmosis (freq: 1) 0.028 epiglottitis (freq: 1) # High scoring drugs (substructures) 4.121 bosentan 104865 DB00559 Antihypertensive Agents C02KX01 EDNRB_HUMAN EDNRA_HUMAN ABCBB_HUMAN 4.121 nelarabine 96312 DB01280 Antineoplastic Agents L01BB07 Not Available 4.121 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available 4.121 amsacrine 2179 DB00276 Antineoplastic Agents.Intercalating Agents L01XX01 TOP2A_HUMAN KCNH2_HUMAN 4.121 bleomycin 72467 DB00290 Antibiotics, Antineoplastic.Antimetabolites L01DC01 DNL3_HUMAN DNL1_HUMAN 4.121 zaleplon 5719 DB00962 Anticonvulsants.Anxiolytics sedatives and hypnotics.Hypnotics and Sedatives N05CF03 BZRP_HUMAN GBRA1_HUMAN 4.121 allopurinol 83786 DB00437 Antimetabolites.Enzyme Inhibitors.Enzyme Inhibitors Antimetabolites.Free Radical Scavengers.Gout Suppressants M04AA01 XDH_HUMAN 4.121 4-methylpyrazole 3406 DB01213 Antidotes V03AB34 ADH1A_HUMAN ADH1B_HUMAN ADH1G_HUMAN CATA_HUMAN 4.121 celecoxib 2662 DB00482 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors L01XX33.M01AH01 PGH2_HUMAN PDPK1_HUMAN 4.121 granisetron 3510 DB00889 Antiemetics.Serotonin Antagonists A04AA02 5HT3R_HUMAN 5HT6R_HUMAN 4.121 benzydamine 12555 Not Available Not Available Not Available Not Available 4.121 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN 4.121 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available 4.121 prazosin 4893 DB00457 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Antihypertensive Agents C02CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN 4.121 imatinib 5291 DB00619 Antineoplastic Agents.Protein Kinase Inhibitors L01XE01 ABCG2_HUMAN PGFRB_HUMAN ABL1_HUMAN KIT_HUMAN O43519_HUMAN NTRK1_HUMAN CSF1R_HUMAN MDR1_HUMAN PGFRA_HUMAN DDR1_HUMAN 4.121 verteporfin 5362420 DB00460 Antineoplastic Agents.Antineovascularisation Agents.Photosensitizing Agents S01LA01 Not Available 4.121 porfimer sodium 3086258 DB00707 Antineoplastic Agents.Antiviral Agents.Dermatologic Agents.Photosensitizing Agents L01XD01 LDLR_HUMAN FCGR1_HUMAN 4.121 methotrexate 4112 DB00563 Abortifacient Agents.Abortifacient Agents, Nonsteroidal.Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Folic Acid Antagonists.Immunosuppressive Agents.Nucleic Acid Synthesis Inhibitors L01BA01.L04AX03 DYR_HUMAN ALBU_HUMAN 4.121 buspirone 2477 DB00490 Anti-anxiety Agents.Anxiolytics sedatives and hypnotics.Serotonin Agonists N05BE01 5HT1A_HUMAN DRD2_HUMAN 4.121 doxazosin 3157 DB00590 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Anticholesteremic Agents.Antihypertensive Agents.Vasodilator Agents C02CA04 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN 4.121 terazosin 5401 DB01162 Adrenergic alpha-Antagonists.Antineoplastic Agents.Platelet Aggregation Inhibitors G04CA03 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN 4.121 alfuzosin 2092 DB00346 Adrenergic alpha-Antagonists.Antihypertensive Agents G04CA01 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN 4.121 ambrisentan 197712 Not Available Not Available Not Available Not Available 4.121 abacavir 1971 DB01048 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF06 Not Available 4.121 erlotinib 176870 DB00530 Protein Kinase Inhibitors L01XE03 EGFR_HUMAN 4.121 dasatinib 3062316 DB01254 Protein Kinase Inhibitors L01XE06 STA5B_HUMAN ABL1_HUMAN ABL2_HUMAN SRC_HUMAN FYN_HUMAN LCK_HUMAN YES_HUMAN KIT_HUMAN PGFRB_HUMAN EPHA2_HUMAN 4.121 trimetrexate 5582 DB01157 Antibiotics.Antifungal Agents.Antimetabolites, Antineoplastic.Antiprotozoals.Folic Acid Antagonists P01AX07 DYR_HUMAN 4.121 gefitinib 123631 DB00317 Antineoplastic Agents.Protein Kinase Inhibitors L01XE02 EGFR_HUMAN 4.121 imiquimod 57469 DB00724 Adjuvants, Immunologic.Antineoplastic Agents.Antiviral Agents.Interferon Inducers D06BB10 TLR7_HUMAN # High scoring drugs (side-effects) 6.059 voriconazole 71616 DB00582 Antifungal Agents.Antifungals J02AC03 Not Available 5.23 imiquimod 57469 DB00724 Adjuvants, Immunologic.Antineoplastic Agents.Antiviral Agents.Interferon Inducers D06BB10 TLR7_HUMAN 5.23 dasatinib 3062316 DB01254 Protein Kinase Inhibitors L01XE06 STA5B_HUMAN ABL1_HUMAN ABL2_HUMAN SRC_HUMAN FYN_HUMAN LCK_HUMAN YES_HUMAN KIT_HUMAN PGFRB_HUMAN EPHA2_HUMAN 4.402 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN 4.402 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN 4.402 sildenafil 5212 DB00203 Phosphodiesterase Inhibitors.Vasodilator Agents G04BE03 PDE5A_HUMAN PDE2A_HUMAN 4.402 retinoic acid 5538 DB00755 Antineoplastic Agents.Cell Stimulants and Proliferants.Keratolytic Agents D10AD01.D10AD04.D10AD51.D10BA01.L01XX14.L01XX22 RARG1_HUMAN RXRB_HUMAN AL1A1_HUMAN RARG2_HUMAN RAI3_HUMAN RXRG_HUMAN DAX1_HUMAN AL1A2_HUMAN TIG1_HUMAN 4.402 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 4.402 capecitabine 60953 DB01101 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Prodrugs L01BC06 TYSY_HUMAN DPYD_HUMAN 4.402 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN 4.402 delavirdine 5625 DB00705 Anti-HIV Agents.Nonnucleoside Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AG02 Not Available 4.402 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN 4.402 lenalidomide 216326 DB00480 Antineoplastic Agents L04AX04 PGH2_HUMAN 4.402 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available 4.402 fluvoxamine 3404 DB00176 Anti-anxiety Agents.Antidepressive Agents.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB08 SC6A4_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN 4.402 acamprosate 71158 DB00659 Alcohol Deterrents N07BB03 NMD3A_HUMAN MGR5_HUMAN MGR1_HUMAN MGR2_HUMAN MGR3_HUMAN 4.402 selegiline 5195 DB01037 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopaminergics.Monoamine Oxidase Inhibitors.Neuroprotective Agents N04BD01 AOFB_HUMAN 4.402 paricalcitol 5281104 DB00910 Not Available A11CC07 VDR_HUMAN 4.402 quetiapine 5002 DB01224 Antipsychotic Agents.Antipsychotics N05AH04 5HT2A_HUMAN 5HT2C_HUMAN DRD2_HUMAN 5HT2B_HUMAN 5HT1A_HUMAN DRD1_HUMAN ADA1B_HUMAN HRH1_HUMAN 4.402 sumatriptan 5358 DB00669 Selective Serotonin Agonists.Serotonin Agonists.Vasoconstrictor Agents N02CC01 5HT1D_HUMAN 5HT1B_HUMAN 5HT1F_HUMAN 5HT2B_HUMAN 4.402 gemifloxacin 72938 DB01155 Anti-Bacterial Agents J01MA15 Not Available 4.402 clozapine 2818 DB00363 Antipsychotic Agents.Antipsychotics.GABA Antagonists.Serotonin Antagonists N05AH02 DRD4_HUMAN HRH1_HUMAN DRD2_HUMAN D1IP_HUMAN HRH4_HUMAN 5HT2A_HUMAN 5HT1A_HUMAN 5HT2C_HUMAN DRD1_HUMAN 4.402 imatinib 5291 DB00619 Antineoplastic Agents.Protein Kinase Inhibitors L01XE01 ABCG2_HUMAN PGFRB_HUMAN ABL1_HUMAN KIT_HUMAN O43519_HUMAN NTRK1_HUMAN CSF1R_HUMAN MDR1_HUMAN PGFRA_HUMAN DDR1_HUMAN 4.402 ursodeoxycholic acid 5645 DB01586 Cholagogues and Choleretics A05AA02 AK1C2_HUMAN 4.402 mitoxantrone 4212 DB01204 Analgesics.Antineoplastic Agents L01DB07 TOP2A_HUMAN ABCG2_HUMAN 4.402 cidofovir 60613 DB00369 Anti-HIV Agents.Antineoplastic Agents.Antiviral Agents.Radiation-Sensitizing Agents J05AB12 Not Available 4.402 carvedilol 2585 DB01136 Adrenergic Agents.Adrenergic alpha-Antagonists.Adrenergic beta-Antagonists.Antihypertensive Agents.Vasodilator Agents C07AG02 VCAM1_HUMAN ADA1A_HUMAN ADRB1_HUMAN NDUC2_HUMAN ADRB2_HUMAN MDR1_HUMAN VEGFA_HUMAN ANFB_HUMAN CXA1_HUMAN KCNH2_HUMAN 4.402 anagrelide 2182 DB00261 Antithrombotic Agents.Fibrinolytic Agents.Platelet Aggregation Inhibitors L01XX35 PDE3A_HUMAN 4.402 dipyridamole 3108 DB00975 Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Vasodilator Agents B01AC07.C01DX20 PDE10_HUMAN PDE5A_HUMAN MDR1_HUMAN PDE4A_HUMAN ADA_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.246 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.246 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.246 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.246 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.246 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.246 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.246 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.246 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available -0.246 minoxidil 4201 DB00350 Antihypertensive Agents.Vasodilator Agents C02DC01.D11AX01 IRK1_HUMAN PGH1_HUMAN PLOD1_HUMAN -0.246 penciclovir 4725 DB00299 Antiviral Agents D06BB06.J05AB13 Not Available -0.246 pentoxifylline 4740 DB00806 Free Radical Scavengers.Hematologic Agents.Hemorrheologic Agents.Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Radiation-Protective Agents.Vasodilator Agents C04AD03 PDE4B_HUMAN PDE4A_HUMAN 5NTD_HUMAN PDE5A_HUMAN -0.246 zalcitabine 5718 DB00943 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF03 Not Available -0.246 Tadenan 12620 DB00632 Antiviral Agents.Dermatologicals D06BB11 Not Available -0.246 choline theophyllinate 20585 DB01303 Bronchodilator Agents R03DA02 Not Available -0.246 levetiracetam 59708 DB01202 Anticonvulsants.Nootropic Agents N03AX14 SCN1A_HUMAN CAH1_HUMAN CAC1G_HUMAN SV2A_HUMAN -0.246 FTC 60877 DB00879 Anti-HIV Agents.Antiviral Agents J05AF09 Not Available -0.246 betahistine 2366 Not Available Not Available Not Available Not Available -0.246 amrinone 3698 DB01427 Calcium Channel Blockers.Cardiotonic Agents.Phosphodiesterase Inhibitors.Vasodilator Agents C01CE01 PDE4B_HUMAN TNFA_HUMAN PDE3A_HUMAN -0.246 cytosine arabinoside 596 DB02097 Not Available Not Available UCK2_HUMAN -0.246 thymidine 1134 DB01265 Antiviral Agents.Reverse Transcriptase Inhibitors J05AF11 Not Available -0.246 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.246 ganciclovir 3454 DB01004 Antiviral Agents J05AB06.J05AB14.S01AD09 Not Available -0.246 gemcitabine 3461 DB00441 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Antiviral Agents.Enzyme Inhibitors.Immunosuppressive Agents.Radiation-Sensitizing Agents L01BC05 RIR1_HUMAN KCY_HUMAN TYSY_HUMAN -0.246 oseltamivir 4603 DB00198 Antiviral Agents.Enzyme Inhibitors J05AH02 NEUR1_HUMAN -0.246 stavudine 5155 DB00649 Anti-HIV Agents.Antimetabolites.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF04 Not Available -0.246 valacyclovir 5647 DB00577 Antiviral Agents.Prodrugs J05AB11 Not Available -0.246 ethylenediaminetetraacetic acid 6049 DB00974 Anticoagulants.Chelating Agents.Food Additives V03AB03 Not Available -0.246 trifluorothymidine 6256 DB00432 Antimetabolites.Antiviral Agents S01AD02 TYSY_HUMAN -0.246 dexrazoxane 30623 DB00380 Antineoplastic Agents.Cardiovascular Agents.Chelating Agents.Immunosuppressive Agents V03AF02 TOP2A_HUMAN # Low scoring drugs (side-effects) -0.413 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.413 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.413 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.413 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.413 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.413 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.413 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.413 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.413 lactate 612 DB04398 Not Available Not Available Not Available -0.413 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.413 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.413 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.413 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.413 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.413 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.413 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.413 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.413 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.413 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.413 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.413 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.413 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.413 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.413 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.413 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.413 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.413 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available -0.413 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.413 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN #### Component 80 (Correlation 0.2): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 Cc1ccc(C)cc1 (freq: 50) 0.008 N(:C)(:C)(:C) (freq: 2) # Non null, positive weight on side effects 0.891 tenesmus (freq: 36) 0.433 myositis (freq: 45) 0.134 myalgia (freq: 353) 0.031 bleeding.diathesis (freq: 12) # High scoring drugs (substructures) 4.26 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available 4.26 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN 4.091 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available 4.091 olmesartan medoxomil 130881 DB00275 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA08 AGTR1_HUMAN 4.091 irbesartan 3749 DB01029 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA04 AGTR1_HUMAN ANGT_HUMAN JUN_HUMAN 4.091 rifabutin 5361912 DB00615 Anti-Bacterial Agents.Antibiotics, Antitubercular J04AB04 HS90A_HUMAN ENPL_HUMAN 4.091 pemetrexed 60843 DB00642 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Enzyme Inhibitors.Folic Acid Antagonists L01BA04 TYSY_HUMAN DYR_HUMAN O14659_HUMAN PUR2_HUMAN 4.091 rifapentine 6323497 DB01201 Antibiotics, Antitubercular.Antimycobacterials.Leprostatic Agents J04AB05 Not Available 4.091 rifampicin 5381226 DB01045 Antibiotics.Antibiotics, Antitubercular.Antituberculosis Agents.Enzyme Inhibitors.Leprostatic Agents.Nucleic Acid Synthesis Inhibitors J04AB02 MDR1_HUMAN PXR_HUMAN 4.091 N-trifluoroacetyladriamycin-14-valerate 41744 DB00385 Antineoplastic Agents L01DB09 TOP2A_HUMAN 4.091 idarubicin 3685 DB01177 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB06 TOP2A_HUMAN 4.091 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN 4.091 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN 4.091 Ly 166548 DB00362 Antibiotics, Antifungal J02AX06 Not Available 4.091 candesartan 2541 DB00796 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA06 AGTR1_HUMAN 4.091 telmisartan 65999 DB00966 Angiotensin II Type 1 Receptor Blockers.Angiotensin-converting Enzyme Inhibitors C09CA07 AGTR1_HUMAN 4.091 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available 4.091 losartan 3961 DB00678 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Anti-Arrhythmia Agents.Antiarrhythmic Agents.Antihypertensive Agents C09CA01 AGTR1_HUMAN 4.091 eprosartan 60879 DB00876 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA02 AGTR1_HUMAN 4.091 dutasteride 152945 DB01126 Anti-baldness Agents.Antihyperplasia Agents.Enzyme Inhibitors G04CB02 S5A1_HUMAN S5A2_HUMAN 4.091 imatinib 5291 DB00619 Antineoplastic Agents.Protein Kinase Inhibitors L01XE01 ABCG2_HUMAN PGFRB_HUMAN ABL1_HUMAN KIT_HUMAN O43519_HUMAN NTRK1_HUMAN CSF1R_HUMAN MDR1_HUMAN PGFRA_HUMAN DDR1_HUMAN 4.091 adapalene 60164 DB00210 Anti-Inflammatory Agents, Non-Steroidal.Dermatologic Agents D10AD03 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN RXRG_HUMAN RXRA_HUMAN 4.091 zafirlukast 5717 DB00549 Anti-Asthmatic Agents.Leukotriene Antagonists R03DC01 CLTR1_HUMAN 4.091 DR7 148192 DB01072 Anti-HIV Agents.HIV Protease Inhibitors.Protease Inhibitors J05AE08 MDR1_HUMAN 4.091 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN 4.091 lanreotide 365716 Not Available Not Available Not Available Not Available 4.091 repaglinide 4547 DB00912 Hypoglycemic Agents.Meglitinides A10BX02 IRK1_HUMAN ABCC8_HUMAN IRK11_HUMAN 4.091 mycophenolic acid 508230 DB01024 Antibiotics, Antineoplastic.Enzyme Inhibitors L04AA06 IMDH2_HUMAN IMDH1_HUMAN IMDH2_CRIGR 4.091 nabilone 39860 DB00486 Anti-anxiety Agents.Antiemetics A04AD11 CNR2_HUMAN CNR1_HUMAN # High scoring drugs (side-effects) 6.364 ritonavir 5076 DB00503 Anti-HIV Agents.HIV Protease Inhibitors J05AE03 Not Available 6.364 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 6.364 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN 6.364 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 6.364 celecoxib 2662 DB00482 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors L01XX33.M01AH01 PGH2_HUMAN PDPK1_HUMAN 6.364 isosorbide-5-mononitrate 27661 DB01020 Nitrates and Nitrites.Nitric Oxide Donors.Vasodilator Agents C01DA14 ANPRA_HUMAN 6.364 lansoprazole 3883 DB00448 Anti-Infective Agents.Anti-Infectives.Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC03 ATP4A_HUMAN 6.364 atorvastatin 2250 DB01076 Anticholesteremic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA05 PON1_HUMAN CD40L_HUMAN PPARG_HUMAN RHOA_HUMAN PPARA_HUMAN CODA1_HUMAN MCM7_HUMAN MCM6_HUMAN HMDH_HUMAN ANGT_HUMAN TNFA_HUMAN CRP_HUMAN APOB_HUMAN PAI1_HUMAN CP3A3_HUMAN CCL2_HUMAN VEGFA_HUMAN 4.666 ciprofloxacin 2764 DB00537 Anti-Infective Agents.Anti-Infectives.Nucleic Acid Synthesis Inhibitors.Quinolones J01MA02.S01AX13.S02AA15.S03AA07 ALBU_HUMAN TOP2A_HUMAN 4.394 oxaliplatin 4609 DB00526 Antineoplastic Agents L01XA03 Not Available 4.394 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN 4.394 acitretin 41317 DB00459 Keratolytic Agents D05BB02 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN RXRG_HUMAN RXRA_HUMAN ALBU_HUMAN 4.394 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN 4.394 riluzole 5070 DB00740 Anesthetics.Anticonvulsants.Excitatory Amino Acid Antagonists.Neuroprotective Agents N07XX02 SCN5A_HUMAN NMD3A_HUMAN 4.394 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available 4.394 5-aminosalicylic acid 4075 DB00244 Anti-Inflammatory Agents, Non-Steroidal A07EC02 PGH1_HUMAN PGH2_HUMAN 4.394 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available 4.394 ropivacaine 71273 DB00296 Anesthetics.Anesthetics, Local.Local Anesthetics N01BB09 SC10A_HUMAN 4.394 doxazosin 3157 DB00590 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Anticholesteremic Agents.Antihypertensive Agents.Vasodilator Agents C02CA04 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN 4.394 octreotide 54374 DB00104 Anabolic Agents.Antineoplastic Agents, Hormonal.Gastrointestinal Agents.Hormone Replacement Agents H01CB02 SSR1_HUMAN SSR5_HUMAN NK2R_HUMAN 4.394 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN 4.394 cefpodoxime 54547 DB01416 Anti-Bacterial Agents.Antibacterial Agents.Cephalosporins J01DD13 Not Available 4.394 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN 4.394 dipyridamole 3108 DB00975 Phosphodiesterase Inhibitors.Platelet Aggregation Inhibitors.Vasodilator Agents B01AC07.C01DX20 PDE10_HUMAN PDE5A_HUMAN MDR1_HUMAN PDE4A_HUMAN ADA_HUMAN 4.394 gadoversetamide 444013 DB00538 Contrast Agents.Contrast Media V08CA06 Not Available 4.394 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN 4.394 phenytoin 1775 DB00252 Anticonvulsants N03AB02.N03AB04.N03AB05 SCN5A_HUMAN SCN1A_HUMAN 4.394 fosphenytoin 56339 DB01320 Anticonvulsants N03AB05 SCN5A_HUMAN 4.394 fluvoxamine 3404 DB00176 Anti-anxiety Agents.Antidepressive Agents.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB08 SC6A4_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.245 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.245 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.245 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.245 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.245 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.245 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.245 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.245 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.245 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.245 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.245 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.245 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.245 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.245 amantadine 2130 DB00915 Analgesics, Non-Narcotic.Antiparkinson Agents.Antiviral Agents.Dopamine Agents N04BB01 DRD2_HUMAN DRD1_HUMAN -0.245 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.245 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.245 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.245 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.245 DFMO 3009 Not Available Not Available Not Available Not Available -0.245 dicyclomine 3042 DB00804 Anticholinergic Agents.Antimuscarinics.Antispasmodics.Muscarinic Antagonists.Parasympatholytics A03AA07 ACM1_HUMAN -0.245 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.245 valproic acid 3121 DB00313 Anticonvulsants.Antimanic Agents.Enzyme Inhibitors.GABA Agents N03AG01 GABT_HUMAN HDAC9_HUMAN ACDSB_HUMAN -0.245 enflurane 3226 DB00228 Anesthetics, Inhalation.General Anesthetics N01AB04 AT2C1_HUMAN NU1M_HUMAN GLRA1_HUMAN GRIA1_HUMAN GBRA1_HUMAN KCNA1_HUMAN ATPD_HUMAN KCMA1_HUMAN -0.245 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.245 5-fluorocytosine 3366 DB01099 Antifungal Agents.Antifungals.Antimetabolites D01AE21.J02AX01 DNMT1_HUMAN -0.245 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG -0.245 gabapentin 3446 DB00996 Analgesics.Anti-anxiety Agents.Anticonvulsants.Antimanic Agents.Antiparkinson Agents.Calcium Channel Blockers.Excitatory Amino Acid Antagonists N03AX12 AA1R_HUMAN CAC1B_HUMAN Q5SQC4_HUMAN BCAT1_HUMAN CAC2D_HUMAN Q9NY47_HUMAN -0.245 halothane 3562 DB01159 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB01 OPSD_HUMAN IRK6_HUMAN IRK3_HUMAN GBG2_HUMAN NPSR1_HUMAN GRIA1_HUMAN GBRA1_HUMAN GLRA1_HUMAN Q5SQR9_HUMAN AT2C1_HUMAN NU1M_HUMAN KCNN4_HUMAN ATPD_HUMAN ALBU_HUMAN -0.245 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN # Low scoring drugs (side-effects) -0.395 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.395 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.395 solifenacin succinate 154059 DB01591 Anti-Incontinence Agents.Antispasmodics.Muscarinic Antagonists G04BD08 ACM3_HUMAN ACM1_HUMAN -0.395 darifenacin 72054 DB00496 Muscarinic Antagonists.Urinary antispasmodics G04BD10 ACM3_HUMAN -0.395 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.395 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.395 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.395 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.395 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.395 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.395 lactate 612 DB04398 Not Available Not Available Not Available -0.395 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.395 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.395 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.395 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.395 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.395 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.395 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.395 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.395 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.395 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.395 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.395 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.395 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.395 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.395 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.395 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.395 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.395 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available #### Component 82 (Correlation 0.174): high scoring substructures and side effects #### # Non null, positive weight on chemical substructures 1 Cc1ccc(C)cc1 (freq: 50) 0.008 C-C(C)-C-C-C (freq: 643) # Non null, positive weight on side effects 0.849 gastroenteritis (freq: 137) 0.527 urinary.tract.infection (freq: 199) 0.009 ulcerative.proctitis (freq: 1) 0.009 Kaposi.Sarcoma (freq: 1) 0.009 dysequilibrium (freq: 1) 0.009 Ceruminosis (freq: 1) 0.009 Olecranon.bursitis (freq: 1) 0.009 nephrosclerosis (freq: 1) 0.009 atypical.mycobacterial.infection (freq: 1) 0.009 female.infertility (freq: 1) 0.009 hypochondriasis (freq: 1) 0.009 hyperostosis (freq: 1) 0.009 NPH (freq: 1) 0.009 dermatophytosis (freq: 1) 0.009 agoraphobia (freq: 1) # High scoring drugs (substructures) 4.096 zafirlukast 5717 DB00549 Anti-Asthmatic Agents.Leukotriene Antagonists R03DC01 CLTR1_HUMAN 4.096 letrozole 3902 DB01006 Antineoplastic Agents.Aromatase Inhibitors L02BG04 ESR1_HUMAN ERBB2_HUMAN CP19A_HUMAN 4.096 rifaximin 6436173 DB01220 Anti-Infective Agents.Gastrointestinal Agents A07AA11.D06AX11 Not Available 4.096 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN 4.096 micafungin 477468 DB01141 Antifungal Agents.Antifungals J02AX05 Not Available 4.096 olmesartan medoxomil 130881 DB00275 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA08 AGTR1_HUMAN 4.096 irbesartan 3749 DB01029 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA04 AGTR1_HUMAN ANGT_HUMAN JUN_HUMAN 4.096 rifabutin 5361912 DB00615 Anti-Bacterial Agents.Antibiotics, Antitubercular J04AB04 HS90A_HUMAN ENPL_HUMAN 4.096 pemetrexed 60843 DB00642 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Enzyme Inhibitors.Folic Acid Antagonists L01BA04 TYSY_HUMAN DYR_HUMAN O14659_HUMAN PUR2_HUMAN 4.096 rifapentine 6323497 DB01201 Antibiotics, Antitubercular.Antimycobacterials.Leprostatic Agents J04AB05 Not Available 4.096 rifampicin 5381226 DB01045 Antibiotics.Antibiotics, Antitubercular.Antituberculosis Agents.Enzyme Inhibitors.Leprostatic Agents.Nucleic Acid Synthesis Inhibitors J04AB02 MDR1_HUMAN PXR_HUMAN 4.096 N-trifluoroacetyladriamycin-14-valerate 41744 DB00385 Antineoplastic Agents L01DB09 TOP2A_HUMAN 4.096 idarubicin 3685 DB01177 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB06 TOP2A_HUMAN 4.096 daunorubicin 2958 DB00694 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB02 MDR1_HUMAN MRP1_HUMAN 4.096 doxorubicin 1690 DB00997 Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents L01DB01 TOP2A_HUMAN 4.096 Ly 166548 DB00362 Antibiotics, Antifungal J02AX06 Not Available 4.096 candesartan 2541 DB00796 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA06 AGTR1_HUMAN 4.096 telmisartan 65999 DB00966 Angiotensin II Type 1 Receptor Blockers.Angiotensin-converting Enzyme Inhibitors C09CA07 AGTR1_HUMAN 4.096 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available 4.096 losartan 3961 DB00678 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Anti-Arrhythmia Agents.Antiarrhythmic Agents.Antihypertensive Agents C09CA01 AGTR1_HUMAN 4.096 eprosartan 60879 DB00876 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA02 AGTR1_HUMAN 4.096 dutasteride 152945 DB01126 Anti-baldness Agents.Antihyperplasia Agents.Enzyme Inhibitors G04CB02 S5A1_HUMAN S5A2_HUMAN 4.096 imatinib 5291 DB00619 Antineoplastic Agents.Protein Kinase Inhibitors L01XE01 ABCG2_HUMAN PGFRB_HUMAN ABL1_HUMAN KIT_HUMAN O43519_HUMAN NTRK1_HUMAN CSF1R_HUMAN MDR1_HUMAN PGFRA_HUMAN DDR1_HUMAN 4.096 adapalene 60164 DB00210 Anti-Inflammatory Agents, Non-Steroidal.Dermatologic Agents D10AD03 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN RXRG_HUMAN RXRA_HUMAN 4.096 DR7 148192 DB01072 Anti-HIV Agents.HIV Protease Inhibitors.Protease Inhibitors J05AE08 MDR1_HUMAN 4.096 tolcapone 4659569 DB00323 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Enzyme Inhibitors N04BX01 COMT_HUMAN 4.096 lanreotide 365716 Not Available Not Available Not Available Not Available 4.096 repaglinide 4547 DB00912 Hypoglycemic Agents.Meglitinides A10BX02 IRK1_HUMAN ABCC8_HUMAN IRK11_HUMAN 4.096 mycophenolic acid 508230 DB01024 Antibiotics, Antineoplastic.Enzyme Inhibitors L04AA06 IMDH2_HUMAN IMDH1_HUMAN IMDH2_CRIGR # High scoring drugs (side-effects) 3.736 acitretin 41317 DB00459 Keratolytic Agents D05BB02 RARA_HUMAN RARG2_HUMAN RXRB_HUMAN RARG1_HUMAN RARB_HUMAN RXRG_HUMAN RXRA_HUMAN ALBU_HUMAN 3.478 fluvoxamine 3404 DB00176 Anti-anxiety Agents.Antidepressive Agents.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB08 SC6A4_HUMAN 5HT1A_HUMAN 5HT2A_HUMAN 3.478 naproxen 1302 DB00788 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors.Gout Suppressants G02CC02.M01AE02.M02AA12 PGH1_HUMAN PGH2_HUMAN 3.221 mycophenolic acid 508230 DB01024 Antibiotics, Antineoplastic.Enzyme Inhibitors L04AA06 IMDH2_HUMAN IMDH1_HUMAN IMDH2_CRIGR 3.221 citalopram 2771 DB00215 Antidepressants.Antidepressive Agents, Second-Generation.Selective Serotonin Reuptake Inhibitors (SSRIs).Serotonin Uptake Inhibitors N06AB04.N06AB10 SC6A4_HUMAN 3.221 DR7 148192 DB01072 Anti-HIV Agents.HIV Protease Inhibitors.Protease Inhibitors J05AE08 MDR1_HUMAN 2.964 itraconazole 3793 DB01167 Antifungal Agents.Antifungals.Antiprotozoal Agents.Antiprotozoals J02AC02 MDR1_HUMAN CP51A_HUMAN 2.964 posaconazole 147912 DB01263 Antibiotics, Antifungal.Trypanocidal Agents J02AC04 Not Available 2.964 ritonavir 5076 DB00503 Anti-HIV Agents.HIV Protease Inhibitors J05AE03 Not Available 2.964 pregabalin 125889 DB00230 Analgesics.Anticonvulsants N03AX16 CAC1A_HUMAN 2.964 ropinirole 5095 DB00268 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists N04BC04 DRD2_HUMAN DRD3_HUMAN DRD4_HUMAN 2.964 celecoxib 2662 DB00482 Anti-Inflammatory Agents, Non-Steroidal.Cyclooxygenase Inhibitors L01XX33.M01AH01 PGH2_HUMAN PDPK1_HUMAN 2.964 lansoprazole 3883 DB00448 Anti-Infective Agents.Anti-Infectives.Anti-Ulcer Agents.Enzyme Inhibitors.Proton-pump Inhibitors A02BC03 ATP4A_HUMAN 2.964 atorvastatin 2250 DB01076 Anticholesteremic Agents.Hydroxymethylglutaryl-CoA Reductase Inhibitors C10AA05 PON1_HUMAN CD40L_HUMAN PPARG_HUMAN RHOA_HUMAN PPARA_HUMAN CODA1_HUMAN MCM7_HUMAN MCM6_HUMAN HMDH_HUMAN ANGT_HUMAN TNFA_HUMAN CRP_HUMAN APOB_HUMAN PAI1_HUMAN CP3A3_HUMAN CCL2_HUMAN VEGFA_HUMAN 2.964 glatiramer acetate 3081884 DB05259 Adjuvants, Immunologic.Immunosuppressive Agents Not Available 2B11_HUMAN 2.964 zolpidem 5732 DB00425 GABA Agonists.Hypnotics and Sedatives N05CF02 BZRP_HUMAN GBRA1_HUMAN 2.964 5-aminosalicylic acid 4075 DB00244 Anti-Inflammatory Agents, Non-Steroidal A07EC02 PGH1_HUMAN PGH2_HUMAN 2.964 doxazosin 3157 DB00590 Adrenergic alpha-Antagonists.Alpha-adrenergic Blocking Agents.Anticholesteremic Agents.Antihypertensive Agents.Vasodilator Agents C02CA04 ADA1A_HUMAN ADA1B_HUMAN ADA1D_HUMAN 2.964 octreotide 54374 DB00104 Anabolic Agents.Antineoplastic Agents, Hormonal.Gastrointestinal Agents.Hormone Replacement Agents H01CB02 SSR1_HUMAN SSR5_HUMAN NK2R_HUMAN 2.964 rivastigmine 5077 DB00989 Cholinergic Agents.Cholinesterase Inhibitors.Neuroprotective Agents.Nootropic Agents.Parasympathomimetics N06DA03 ACES_HUMAN CHLE_HUMAN 2.964 valdecoxib 119607 DB00580 Anti-Inflammatory Agents, Non-Steroidal.Anti-inflammatory Agents.Cyclooxygenase Inhibitors.Nonsteroidal Antiinflammatory Agents (NSAIDs) M01AH03 PGH2_HUMAN 2.964 irbesartan 3749 DB01029 Angiotensin II Receptor Antagonists.Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA04 AGTR1_HUMAN ANGT_HUMAN JUN_HUMAN 2.964 cyclosporine 2909 DB00091 Antifungal Agents.Antirheumatic Agents.Dermatologic Agents.Enzyme Inhibitors.Immunomodulatory Agents.Immunosuppressive Agents L04AA01 CAMLG_HUMAN PPIA_HUMAN MDR1_HUMAN CANB2_HUMAN 2.964 salmeterol 5152 DB00938 Adrenergic beta-Agonists.Bronchodilator Agents.Sympathomimetic R03AC12 ADRB2_HUMAN 2.964 pramipexole 4885 DB00413 Antidyskinetics.Antioxidants.Antiparkinson Agents.Dopamine Agonists.Free Radical Scavengers N04BC05 DRD3_HUMAN DRD4_HUMAN DRD2_HUMAN 2.964 pergolide 4745 DB01186 Antidyskinetics.Antiparkinson Agents.Central Nervous System Agents.Dopamine Agonists.Neuroprotective Agents N04BC02 DRD2_HUMAN DRD1_HUMAN 2.964 mirtazapine 4205 DB00370 Adrenergic alpha-Antagonists.Antidepressive Agents, Tricyclic.Histamine H1 Antagonists N06AX11 5HT2A_HUMAN 5HT3R_HUMAN ADA2A_HUMAN 5HT2C_HUMAN 5HT1A_HUMAN OPRK_HUMAN HRH1_HUMAN 2.964 telmisartan 65999 DB00966 Angiotensin II Type 1 Receptor Blockers.Angiotensin-converting Enzyme Inhibitors C09CA07 AGTR1_HUMAN 2.964 eprosartan 60879 DB00876 Angiotensin II Type 1 Receptor Blockers.Antihypertensive Agents C09CA02 AGTR1_HUMAN # Non null, negative weight on chemical substructures # Non null, negative weight on side effects # Low scoring drugs (substructures) -0.257 carnitine 85 DB02648 Vitamin B Complex Not Available CACP_HUMAN OCTC_MOUSE CACP_MOUSE -0.257 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.257 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.257 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.257 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.257 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.257 ACA 564 DB04134 Antifibrinolytic Agents Not Available TPA_HUMAN -0.257 lindane 727 DB00431 Antiscabies Agent.Insecticides.Scabicide D08AE01.P03AB02 Not Available -0.257 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.257 tetrahydrobiopterin 1125 DB00360 Cofactor.Dietary supplement Not Available PH4H_HUMAN NOS3_HUMAN TY3H_HUMAN TPH1_HUMAN -0.257 acyclovir 2022 DB00787 Antiviral Agents.Nucleosides and Nucleotides D06BB03.J05AB01.J05AB11.S01AD03 PNPH_HUMAN -0.257 HTM 2123 DB00488 Antineoplastic Agents.Antineoplastic Agents, Alkylating L01XX03 Not Available -0.257 amifostine 2141 DB01143 Radiation-Protective Agents V03AF05 ENPP1_HUMAN PPBN_HUMAN -0.257 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.257 caffeine 2519 DB00201 Anorexigenic Agents.Central Nervous System Stimulants.Phosphodiesterase Inhibitors N02BE01.N06BC01 AA1R_HUMAN PDE4B_HUMAN AA2AR_HUMAN -0.257 cimetidine 2756 DB00501 Adjuvants.Analgesics.Anti-Ulcer Agents.Enzyme Inhibitors.Histamine Antagonists.Histamine H2 Antagonists A02BA01 HRH2_HUMAN O95742_HUMAN -0.257 disulfiram 3117 DB00822 Alcohol Deterrents.Enzyme Inhibitors N07BB01.P03AA04 ALDH2_HUMAN BZRP_HUMAN -0.257 enflurane 3226 DB00228 Anesthetics, Inhalation.General Anesthetics N01AB04 AT2C1_HUMAN NU1M_HUMAN GLRA1_HUMAN GRIA1_HUMAN GBRA1_HUMAN KCNA1_HUMAN ATPD_HUMAN KCMA1_HUMAN -0.257 ethambutol 3279 DB00330 Antitubercular Agents J04AK02 Not Available -0.257 5-fluorocytosine 3366 DB01099 Antifungal Agents.Antifungals.Antimetabolites D01AE21.J02AX01 DNMT1_HUMAN -0.257 5-fluorouracil 3385 DB00544 Antimetabolites.Antimetabolites, Antineoplastic.Antineoplastic Agents.Immunosuppressive Agents L01BC02 TYSY_HUMAN DPYD_PIG -0.257 halothane 3562 DB01159 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB01 OPSD_HUMAN IRK6_HUMAN IRK3_HUMAN GBG2_HUMAN NPSR1_HUMAN GRIA1_HUMAN GBRA1_HUMAN GLRA1_HUMAN Q5SQR9_HUMAN AT2C1_HUMAN NU1M_HUMAN KCNN4_HUMAN ATPD_HUMAN ALBU_HUMAN -0.257 isoflurane 3763 DB00753 Anesthetics.Anesthetics, Inhalation.General Anesthetics N01AB06 AT2C1_HUMAN ATPD_HUMAN NU1M_HUMAN GBRA1_HUMAN KCNA1_HUMAN GRIA1_HUMAN GLRA1_HUMAN CALM_HUMAN -0.257 lamivudine 3877 DB00709 Anti-HIV Agents.Nucleoside and Nucleotide Reverse Transcriptase Inhibitors.Reverse Transcriptase Inhibitors J05AF05 Not Available -0.257 nitrogen mustard 4033 DB00888 Alkylating Agents.Antineoplastic Agents, Alkylating.Chemical Warfare Agents.Irritants D08AX04.L01AA05 Not Available -0.257 metformin 4091 DB00331 Hypoglycemic Agents A10BA02 AAKB1_HUMAN -0.257 methazolamide 4100 DB00703 Carbonic Anhydrase Inhibitors.Diuretics S01EC05 CAH1_HUMAN -0.257 methenamine 4101 Not Available Not Available Not Available Not Available -0.257 minoxidil 4201 DB00350 Antihypertensive Agents.Vasodilator Agents C02DC01.D11AX01 IRK1_HUMAN PGH1_HUMAN PLOD1_HUMAN # Low scoring drugs (side-effects) -0.649 ethotoin 3292 DB00754 Anticonvulsants N03AB01 SCN5A_HUMAN -0.649 hydroxyzine 3658 DB00557 Antipruritics.Anxiolytics sedatives and hypnotics.Histamine H1 Antagonists N05BB01 HRH1_HUMAN -0.649 GABA 119 DB02530 GABA Agents Not Available GATM_HUMAN -0.649 delta-aminolevulinic acid 137 DB00855 Photosensitizing Agents L01XD04 HEM2_HUMAN -0.649 acetate 175 DB04184 Indicators and Reagents Not Available ADH7_HUMAN RETN_MOUSE ANTR2_HUMAN LYSC_CHICK VIME_PIG THTR_BOVIN PA1B3_BOVIN KINH_HUMAN SYT1_MOUSE DOT1L_HUMAN MMP12_HUMAN MGDP1_MOUSE GNMT_RAT LIS1_RAT KCRB_CHICK TTHY_HUMAN TYRO3_HUMAN KLK2_HORSE PYRD_HUMAN ELA1_PIG RNAS1_BOVIN NOS1_RAT CAH2_HUMAN TRYP_PIG FAAA_MOUSE AK1C3_HUMAN GRIA2_RAT PTN1_HUMAN NOS3_BOVIN KV2A7_MOUSE PPCKC_HUMAN LDHA_HUMAN ACE_HUMAN RNAS2_HUMAN QOR_HUMAN AK1C2_HUMAN CATA_HUMAN DAF_HUMAN GABT_PIG PURA1_MOUSE CANT1_HUMAN PLCD1_RAT LKHA4_HUMAN ESR2_RAT SAP3_HUMAN PA21B_PIG PEBP1_BOVIN ISG20_HUMAN GLO2_HUMAN C1TC_HUMAN -0.649 acetylcholine 187 DB03128 Acetylcholinesterase inhibitor.Cholinergic Agents.Vasodilator Agents Not Available Not Available -0.649 L-arginine 232 DB00125 Conditionally Essential Amino Acids.Dietary supplement.Micronutrient B05XB01 ASSY_HUMAN NOS3_HUMAN CTR3_HUMAN NOS2B_HUMAN ADC_HUMAN ARLY_HUMAN NOS2A_HUMAN CTR1_HUMAN NOS2C_HUMAN ARGI2_HUMAN CTR4_HUMAN -0.649 betaine 247 DB04455 Gastrointestinal Agents.Lipotropic Agents Not Available Not Available -0.649 lactate 612 DB04398 Not Available Not Available Not Available -0.649 GLY 750 DB00145 Dietary supplement.Glycine Agents.Micronutrient.Non-Essential Amino Acids B03AA01.B05CX03 GATM_HUMAN NMD3B_HUMAN GCSP_HUMAN SC6A9_HUMAN KBL_HUMAN HEM1_HUMAN HEM0_HUMAN GCSH_HUMAN SYG_HUMAN NMDE1_HUMAN GSHB_HUMAN BAAT_HUMAN GPR18_HUMAN NMDE3_HUMAN Q53ET4_HUMAN Q5BJF5_HUMAN Q5HYG8_HUMAN GLYAT_HUMAN S36A1_HUMAN Q8N1A5_HUMAN GLYL2_HUMAN GLRA1_HUMAN GLYL1_HUMAN AGT2_HUMAN VIAAT_HUMAN SOX_HUMAN SC6A5_HUMAN SPYA_HUMAN GLRB_HUMAN GLYC_HUMAN GLRA3_HUMAN GLRA2_HUMAN GNMT_HUMAN GLYM_HUMAN -0.649 triiodothyronine 861 DB00279 Hormone Replacement Agents H03AA02 THB1_HUMAN THA_HUMAN THBG_HUMAN TTHY_HUMAN ALBU_HUMAN THB2_HUMAN -0.649 magnesium 888 DB01378 Not Available A02AA01.A02AA02.A02AA03.A02AA04.A02AA05.A06AD01.A06AD02.A06AD03.A06AD04.A06AD19.A12CC01.A12CC02.A12CC03.A12CC04.A12CC05.A12CC06.A12CC07.A12CC08.A12CC09.A12CC10.A12CC30.B05CB03.B05XA05.B05XA10.B05XA11.C10AX07.D11AX05.G04BX01.V04CC02 AT1A1_HUMAN -0.649 vitamin A 1071 DB00162 Anti-acne Agents.Essential Vitamin.Vitamins.Vitamins (Vitamin A) A11CA01.V04CB01 AL1A2_HUMAN AL1A1_HUMAN CRAL_HUMAN LRAT_HUMAN DHRS3_HUMAN AL1A3_HUMAN RETST_HUMAN RDH11_HUMAN DHRS4_HUMAN RDH14_HUMAN RDH12_HUMAN Q9NYR8_HUMAN RET1_HUMAN RDH1_HUMAN RDH13_HUMAN IRBP_HUMAN RET5_HUMAN RET7_HUMAN RETBP_HUMAN RET2_HUMAN -0.649 actinomycin D 2019 DB00970 Anti-Bacterial Agents.Antibiotics.Antibiotics, Antineoplastic.Antineoplastic Agents.Nucleic Acid Synthesis Inhibitors.Protein Synthesis Inhibitors L01DA01 Not Available -0.649 p-aminohippuric acid 2148 DB00345 Diagnostic aids.Indicators and Reagents Not Available Not Available -0.649 theophylline 2153 DB00277 Bronchodilator Agents.Phosphodiesterase Inhibitors.Respiratory Smooth Muscle Relaxants.Vasodilator Agents R03DA04.R03DA05 PDE3A_HUMAN PDE4B_HUMAN AA2BR_HUMAN PDE4A_HUMAN PDE5A_HUMAN AA1R_HUMAN AA2AR_HUMAN -0.649 amprenavir 2177 DB00701 Anti-HIV Agents.Antibiotics, Antitubercular.HIV Protease Inhibitors J05AE05.J05AE07 Not Available -0.649 azelaic acid 2266 DB00548 Antineoplastic Agents.Dermatologic Agents D10AX03 S5A2_HUMAN TYRO_HUMAN -0.649 bacitracin 2283 DB00626 Anti-Bacterial Agents.Anti-Infective Agents, Local D06AX05.R02AB04 A2MG_HUMAN TKN1_HUMAN IDE_HUMAN -0.649 bethanechol 2370 DB01019 Muscarinic Agonists.Parasympathomimetics N07AB02 ACM1_HUMAN -0.649 volley 2484 DB01091 Antifungal Agents D01AE23 ERG1_HUMAN -0.649 carbachol 2551 DB00411 Analgesics, Non-Narcotic.Cardiotonic Agents.Cholinergic Agonists.Miotics N07AB01.S01EB02 ACM1_HUMAN ACM2_HUMAN ACHA2_HUMAN -0.649 ciclopirox 2749 DB01188 Antifungal Agents D01AE14.G01AX12 LOX15_HUMAN PGH1_HUMAN PGH2_HUMAN -0.649 clotrimazole 2812 DB00257 Anti-Infective Agents, Local.Antifungal Agents.Growth Inhibitors A01AB18.D01AC01.G01AF02 KCNN4_HUMAN -0.649 dapsone 2955 DB00250 Anti-Infective Agents.Anti-Infectives.Anti-inflammatory Agents.Antimalarials.Antimycobacterials.Folic Acid Antagonists.Leprostatic Agents J04BA02 DYR_HUMAN -0.649 dipivefrin 3105 DB00449 Adrenergic Agonists.Ophthalmologicals.Sympathomimetics S01EA02 ADA2A_HUMAN -0.649 econazole 3198 DB01127 Antifungal Agents D01AC03.G01AF05 Not Available -0.649 emedastine 3219 DB01084 Anti-Allergic Agents.Histamine H1 Antagonists S01GX06 HRH1_HUMAN -0.649 epinastine 3241 DB00751 Antihistamines.Histamine H1 Antagonists.Ophthalmics R06AX24.S01GX10 HRH1_HUMAN HRH2_HUMAN ADA1A_HUMAN ADA2A_HUMAN 5HT2A_HUMAN