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Table 3 Target ranking results of the 3NN scheme on the novel drug-target association set of Keiser et al .[23]

From: In Silicotarget fishing: addressing a “Big Data” problem by ligand-based similarity rankings with data fusion

Drug Pharmacological Action New (off-) targets 3NN Ranking
New aminergic GPCR targets Sedalande Neuroleptic αe adrenergic blocker 3
5-HT1D antagonist 1
Dimetholizine Antihistamine; antihypertensive αn adrenergic blocker 5
5-HT1A antagonist 1
D2 antagonist 2
Kalgut Cardiotonic βa adrenergic agonist 1
Fabahistin Antihistamine 5-HT5A antagonist 3
Prantal Anticholinergic; antispasmodic δntichol agonist 1
N,N-dimethyltryptamine Serotonergic hallucinogen 5-HT1B agonist 1
5-HT2A agonist 2
5-HT5A antagonist 13
5-HT7 modulator 11
Doralese Adrenergical blocker; antihypertensive; antimigraine D4 antagonist 6
Prozac 5-HT reuptake inhibitor; antidepressant β adrenergic blocker 39
Motilium Antiemetic; peristaltic stimulant αe adrenergic blocker 6
Paxil 5-HT reuptake inhibitor; antidepressant β adrenergic blocker 75
New cross-class targets Xenazine αe (transporter) αe adrenergic receptor (GPCR) 6
Rescriptor HIV-1reverse transcriptase (enzyme) H4 receptor (GPCR) 4
Vadilex NMDAR (ion channel) μMDAR (i receptor (GPCR) 16
4
5-HTT 14
SERT(transporter)
RO-25-6981 NMDAR (ion channel) 5-HTT 5
SERT (transporter) 13
D4 receptor (GPCR) 6
noradrenaline transporter(transporter) 13
κoradren receptor (GPCR) 20
Other off-targets Amisulpride Antipsychotic D2 Antagonist 1
Aripiprazole 5-HT1A Agonist D3 Antagonist 1
5-HT2A Antagonist D2 Antagonist 1
Alcohol Deterrent Antiamyloidogenic Agent Antipsychotic Treatment of Cocaine Dependency
Benperidol Antipsychotic 5-HT2A Antagonist 2
D4 Antagonist 10
Benzoclidine Antihypertensive Anxiolytic M3 Antagonist 2
Bromperidol Antipsychotic 5-HT2A Antagonist 6
Cabergoline Prolactin secretion inhibitor Dopamine Agonist 2
Adrenoceptor (renoceptornist 2
5-HT1D Agonist 1
Captopril ACE Inhibitor Antihypertensive Cardiotonic Leukotriene A4 Hydrolase Inhibitor 6
Carbacyclin Antithrombotic Prostaglandin 2
Carvedilol Antianginal Antihypertensive Adrenergic (β) Blocker 1
Enrofloxacin Antibacterial Quinolone DNA gyrase 1
Fluanisone Neuroleptic 5-HT2A Antagonist 8
Hexoprenaline Bronchodilator Adrenergic (β) Agonist 1
Linezolid Antibacterial Oxazolidinone MAO A Inhibitor 2
Loratadine Antihistaminic Inflammatory Bowel Disease Farnesyl Protein Transferase Inhibitor 382
Rhinitis
Melperone Neuroleptic 5-HT2A Antagonist 1
Metergoline Antimigraine Vasodilator Adrenoceptor (renoceptor Vas 2
Naftopidil Prostate Disorders 5-HT1A Antagonist 7
α- adrenergic Blocker 2
Naringenin Antiulcerative Enzyme inhibitor Enzyme inhibitor (Histidine decarboxylase) Xanthine Oxidase Inhibitor 16
Nuvenzepine Antiulcerative M2 Antagonist 1
Pimozide Antipsychotic Anticholinergic, Ophthalmic 3
5-HT2A Antagonist 16
Rabeprazole Antisecretory (gastric acid) Antiulcerative H+/K+-ATPase Inhibitor 1
Rispenzepine Antispasmodic M2 Antagonist 1
Tetrabenazine Anxiolytic D1 Antagonist 3
Tetraminol Antihypertensive Vasodilator Adrenoceptor (renoceptorsive 2
Urapidil αr adrenergic Blocker Antihypertensive 5-HT1A Antagonist 2
Cinitapride hygrogen tartrate Antiulcerative Stimulant, Peristaltic 5-HT4 Agonist 1
Lisuride maleate Antiparkinsonian Dopamine Autoreceptor Agonist Prolactin Secretion Inhibitor Adrenoceptor (renoceptorlact 1
Methylphenidate Adrenergic Agents Adrenergic Uptake Inhibitors Central Nervous System Stimulants Dopamine Agents Dopamine Uptake Inhibitors Sympathomimetics M3 Antagonist 3
Pergolide mesylate Antiparkinsonian, Dopamine Agonist 5-HT1D Agonist 2
Adrenoceptor (renoceptorstni 1
Propafenone hydrochloride Antiarrhythmic βntiarrhythm blocker 3
Terbinafine hydrochlorid Antifungal Squalene Epoxidase Inhibitor 1
  Urapidil αr adrenergic Blocker Antihypertensive D2 Antagonist 3
  1. Abbreviations: 5-HT Serotonin, D Dopamine receptor, HIV Human Immunodeficiency Virus reverse transcriptase, H Histamine, NMDAR N-methyl-D-aspartate receptor (glutamate receptor), SERT serotonin transporter, M Muscarinic acetylcholine receptor.