bidd-group / MPCD

benchmark datasets of low-sample size narrow scaffold inhibitors

MPCD

Benchmark of molecular property cliff datasets (MPCD)

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1.Low-sample size and narrow-scaffold inhibitors: LSSNS

Idx	dataset	target	target_type	size	reference
1	usp7	Ubiquitin carboxyl-terminal hydrolase 7	Protease	45	CHEMBL4251701
2	rip2	Serine/threonine-protein kinase RIPK2	Kinase	46	CHEMBL4266012; CHEMBL4130524
3	pkci	Protein kinase C iota	Kinase	48	CHEMBL4184321
4	phgdh	D-3-phosphoglycerate dehydrogenase	Other Enzyme	51	CHEMBL4373702
5	plk1	Serine/threonine-protein kinase PLK1	Kinase	73	CHEMBL4406868; CHEMBL4138231
6	ido1	Indoleamine 2,3-dioxygenase	Other Enzyme	78	CHEMBL4364294
7	rxfp1	Relaxin receptor 1	GPCR	117	CHEMBL3714716
8	braf	Serine/threonine-protein kinase B-raf	Kinase	128	CHEMBL3638563
9	mglur2	Metabotropic glutamate receptor 2	GPCR	244	CHEMBL3886984

2.Higher-sample size and mixed-scaffold inhibitors:HSSMS

Idx	Dataset	Code	Target	Type	Target_type	Compounds	Cliffs
1	CHEMBL4792_Ki	OX2R	Orexin receptor 2	Ki	GPCR	1471	763
2	CHEMBL4616_EC50	GHSR	Ghrelin receptor	EC50	GPCR	682	330
3	CHEMBL244_Ki	FX	Coagulation factor X	Ki	Protease	3097	1350
4	CHEMBL237_EC50	KOR	Kappa opioid receptor	EC50	GPCR	955	400
5	CHEMBL3979_EC50	PPARd	Peroxisome proliferator-activated receptor delta	EC50	NR	1125	467
6	CHEMBL239_EC50	PPARa	Peroxisome proliferator-activated receptor alpha	EC50	NR	1721	709
7	CHEMBL234_Ki	D3R	Dopamine D3 receptor	Ki	GPCR	3657	1441
8	CHEMBL2047_EC50	FXR	Farnesoid X receptor	EC50	NR	631	245
9	CHEMBL219_Ki	D4R	Dopamine D4 receptor	Ki	GPCR	1859	715
10	CHEMBL264_Ki	HRH3	Histamine H3 receptor	Ki	GPCR	2862	1084
11	CHEMBL235_EC50	PPARy	Peroxisome proliferator-activated receptor gamma	EC50	NR	2349	881
12	CHEMBL236_Ki	DOR	Delta opioid receptor	Ki	GPCR	2598	965
13	CHEMBL4005_Ki	PIK3CA	PI3-kinase p110-alpha subunit	Ki	Transferase	960	351
14	CHEMBL218_EC50	CB1	Cannabinoid receptor 1	EC50	GPCR	1031	367
15	CHEMBL237_Ki	KOR	Kappa opioid receptor	Ki	GPCR	2602	941
16	CHEMBL204_Ki	F2	Thrombin	Ki	Protease	2754	989
17	CHEMBL214_Ki	5-HT1A	Serotonin 1a receptor	Ki	GPCR	3317	1147
18	CHEMBL228_Ki	SERT	Serotonin transporter	Ki	Other	1704	599
19	CHEMBL287_Ki	SOR	Sigma opioid receptor	Ki	Other	1328	464
20	CHEMBL233_Ki	MOR	u-opioid receptor	Ki	GPCR	3142	1111
21	CHEMBL2147_Ki	PIM1	Serine/threonine-protein kinase PIM1	Ki	Kinase	1456	485
22	CHEMBL1862_Ki	ABL1	Tyrosine-protein kinase ABL1	Ki	Kinase	794	253
23	CHEMBL2034_Ki	GR	Glucocorticoid receptor	Ki	NR	750	230
24	CHEMBL238_Ki	DAT	Dopamine transporter	Ki	Other	1052	263
25	CHEMBL1871_Ki	AR	Androgen Receptor	Ki	NR	659	157
26	CHEMBL231_Ki	HRH1	Histamine H1 receptor	Ki	GPCR	973	224
27	CHEMBL262_Ki	GSK3	Glycogen synthase kinase-3 beta	Ki	Kinase	856	158
28	CHEMBL2971_Ki	JAK2	Janus kinase 2	Ki	Kinase	976	120
29	CHEMBL4203_Ki	CLK4	Dual specificity protein kinase CLK4	Ki	Kinase	731	64
30	CHEMBL2835_Ki	JAK1	Janus kinase 1	Ki	Kinase	615	46

3.Other property tasks: solublity; freesolve; QM9; ADMET