A machine learning model for classifying G-protein-coupled receptors as agonists or antagonists

Oh, Jooseong; Ceong, Hyi-thaek; Na, Dokyun; Park, Chungoo

doi:10.1186/s12859-022-04877-7

BMC Bioinformatics

Table 2 Model evaluation using FDA-approved GPCR drugs

From: A machine learning model for classifying G-protein-coupled receptors as agonists or antagonists

Drug name	Target	FDA-approved action	T-model-predicted action	A-model-predicted action	References
Beclometasone dipropionate	Glucocorticoid receptor	GPCR-agonist	GPCR-target	GPCR-agonist	[16]
Adenosine	Adenosine receptor A1	GPCR-agonist	GPCR-nontarget	GPCR-agonist	[16]
Regadenoson	Adenosine receptor A2a	GPCR-agonist	GPCR-target	GPCR-agonist	[16]
Nicardipine	Alpha-1A adrenergic receptor	GPCR-antagonist	GPCR-target	GPCR-antagonist	[16]
Oxymetazoline	Alpha-2B adrenergic receptor	GPCR-agonist	GPCR-target	GPCR-agonist	[16]
Prazosin	Alpha-1A adrenergic receptor	GPCR-antagonist	GPCR-target	GPCR-antagonist	[16]
Apraclonidine	Alpha-2A adrenergic receptor	GPCR-agonist	GPCR-target	GPCR-agonist	[16]
Dexmedetomidine	Alpha-2A adrenergic receptor	GPCR-agonist	GPCR-target	GPCR-agonist	[16]
Acebutolol	Beta-1 adrenergic receptor	GPCR-agonist	GPCR-nontarget	GPCR-antagonist	[16]
Mirabegron	Beta-3 adrenergic receptor	GPCR-agonist	GPCR-target	GPCR-agonist	[16]
Candesartan	Type-1 angiotensin II receptor	GPCR-antagonist	GPCR-target	GPCR-antagonist	[16]
Pentagastrin	Gastrin/cholecystokinin type B receptor	GPCR-agonist	GPCR-nontarget	GPCR-agonist	[16]
Maraviroc	C–C chemokine receptor type 5	GPCR-antagonist	GPCR-target	GPCR-antagonist	[16]
Biperiden	Muscarinic acetylcholine receptor M1	GPCR-antagonist	GPCR-target	GPCR-antagonist	[16]
Propantheline	Muscarinic acetylcholine receptor M1	GPCR-antagonist	GPCR-target	GPCR-antagonist	[16]
Umeclidinium	Muscarinic acetylcholine receptor M1	GPCR-antagonist	GPCR-target	GPCR-antagonist	[16]
Nabilone	Cannabinoid receptor 2	GPCR-agonist	GPCR-target	GPCR-agonist	[16]
Zafirlukast	Cysteinyl leukotriene receptor 1	GPCR-antagonist	GPCR-target	GPCR-antagonist	[16]
Dopamine	Dopamine D2 receptor	GPCR-agonist	GPCR-target	GPCR-agonist	[16]
Ambrisentan	Endothelin-1 receptor	GPCR-antagonist	GPCR-target	GPCR-antagonist	[16]
Bosentan	Endothelin-1 receptor	GPCR-antagonist	GPCR-target	GPCR-antagonist	[16]
Vorapaxar	Proteinase-activated receptor 1	GPCR-antagonist	GPCR-target	GPCR-antagonist	[16]
Baclofen	Gamma-aminobutyric acid type B receptor subunit 2	GPCR-agonist	GPCR-nontarget	GPCR-agonist	[16]
Estradiol	Estrogen receptor alpha	GPCR-agonist	GPCR-nontarget	GPCR-agonist	[16]
Levodopa	Dopamine D1 receptor	GPCR-agonist	GPCR-target	GPCR-agonist	[16]
Dronabinol	Cannabinoid receptor 1	GPCR-agonist	GPCR-nontarget	GPCR-agonist	[16]
Bumetanide	Solute carrier family 12 member 1	GPCR-antagonist	GPCR-target	GPCR-agonist	[16]
Nicotinic acid	Hydroxycarboxylic acid receptor 3	GPCR-agonist	GPCR-target	GPCR-agonist	[16]
Suvorexant	Orexin receptor type 1	GPCR-antagonist	GPCR-target	GPCR-antagonist	[16]
Cetirizine	Histamine H1 receptor	GPCR-antagonist	GPCR-target	GPCR-agonist	[16]
Betazole	Histamine H2 receptor	GPCR-agonist	GPCR-target	GPCR-agonist	[16]
Clozapine	Dopamine D2 receptor	GPCR-antagonist	GPCR-target	GPCR-antagonist	[16]
Frovatriptan	5-hydroxytryptamine receptor 1D	GPCR-agonist	GPCR-target	GPCR-agonist	[16]
Eletriptan	5-hydroxytryptamine receptor 1D	GPCR-agonist	GPCR-target	GPCR-agonist	[16]
Ergotamine	5-hydroxytryptamine receptor 1D	GPCR-agonist	GPCR-target	GPCR-antagonist	[16]
Amoxapine	Sodium-dependent serotonin transporter	GPCR-antagonist	GPCR-nontarget	GPCR-antagonist	[16]
Lurasidone	Dopamine D2 receptor	GPCR-antagonist	GPCR-target	GPCR-antagonist	[16]
Chloroquine	Glutathione S-transferase A2	GPCR-antagonist	GPCR-target	GPCR-agonist	[16]
Tasimelteon	Melatonin receptor type 1A	GPCR-agonist	GPCR-target	GPCR-agonist	[16]
Niclosamide	DNA	GPCR-antagonist	GPCR-nontarget	GPCR-antagonist	[16]
Levocabastine	Histamine H1 receptor	GPCR-antagonist	GPCR-target	GPCR-agonist	[16]
Naltrexone	Delta-type opioid receptor	GPCR-antagonist	GPCR-target	GPCR-antagonist	[16]
Anileridine	Mu-type opioid receptor	GPCR-agonist	GPCR-target	GPCR-antagonist	[16]
Alfentanil	Mu-type opioid receptor	GPCR-agonist	GPCR-target	GPCR-antagonist	[16]
Cangrelor	P2Y purinoceptor 12	GPCR-antagonist	GPCR-target	GPCR-antagonist	[16]
Treprostinil	Prostacyclin receptor	GPCR-agonist	GPCR-target	GPCR-agonist	[16]
Indomethacin	Prostaglandin G/H synthase 2	GPCR-antagonist	GPCR-target	GPCR-agonist	[16]
Prostaglandin E1	Prostaglandin E2 receptor EP2 subtype	GPCR-agonist	GPCR-target	GPCR-agonist	[16]
Prostaglandin E2	Prostaglandin E2 receptor EP2 subtype	GPCR-agonist	GPCR-nontarget	GPCR-agonist	[16]
Misoprostol	Prostaglandin E2 receptor EP3 subtype	GPCR-agonist	GPCR-target	GPCR-agonist	[16]
Latanoprost	Prostaglandin F2-alpha receptor	GPCR-agonist	GPCR-target	GPCR-agonist	[16]
Epoprostenol	P2Y purinoceptor 12	GPCR-agonist	GPCR-target	GPCR-agonist	[16]
Sonidegib	Smoothened homolog	GPCR-antagonist	GPCR-target	GPCR-antagonist	[16]
Aprepitant	Neurokinin 1 receptor	GPCR-antagonist	GPCR-target	GPCR-antagonist	[16]
Iloprost	Prostacyclin receptor	GPCR-agonist	GPCR-target	GPCR-agonist	[16]
Droxidopa	Alpha-1A adrenergic receptor	GPCR-agonist	GPCR-target	GPCR-agonist	[5]
Naloxegol	Mu-type opioid receptor	GPCR-antagonist	GPCR-nontarget	GPCR-agonist	[5]
Netupitant	Neurokinin 1 receptor	GPCR-antagonist	GPCR-target	GPCR-antagonist	[5]
Olodaterol	Beta-2 adrenergic receptor	GPCR-agonist	GPCR-target	GPCR-agonist	[5]
Rolapitant	Neurokinin 1 receptor	GPCR-antagonist	GPCR-target	GPCR-antagonist	[5]
Selexipag	Prostacyclin receptor	GPCR-agonist	GPCR-target	GPCR-agonist	[5]
Pimavanserin	5-hydroxytryptamine receptor 2A	GPCR-agonist	GPCR-target	GPCR-agonist	[5]
Naldemedine	Mu-type opioid receptor	GPCR-antagonist	GPCR-nontarget	GPCR-antagonist	[5]

Note that incorrectly predicted events are shown in bold

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ISSN: 1471-2105

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