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

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