Table 2. Overview of Representative Targets.

target class	gene ID	description	total ligands	clustered ligands	experimental decoys	matched decoys	PDB	LogAUC (%)	ROC EF1	AUC (%)
cytochrome P450	CP2C9	cytochrome P450 2C9	145	120	176	7450	1R9O	7	3	60
	CP3A4	cytochrome P450 3A4	302	170	267	11800	3NXU	7	2	63
GPCR	AA2AR	adenosine A2a receptor	3057	482	192	31550	3EML	28	22	83
	ADRB1	β-1 adrenergic receptor	648	247	69	15850	2VT4	19	11	76
	CXCR4	C-X-C chemokine receptor type 4	40	40	14	3406	3ODU	36	18	90
ion channel	GRIA2	glutamate receptor ionotropic AMPA 2	476	158	201	11845	3KGC	23	23	71
	GRIK1	glutamate receptor ionotropic kainate 1	136	101	235	6550	1VSO	35	27	86
kinase	AKT1	serine/threonine-protein kinase AKT	585	293	53	16450	3CQW	27	29	72
	MK10	c-Jun N-terminal kinase 3	199	104	23	6600	2ZDT	24	11	82
	MK14	MAP kinase p38 α	2205	578	73	35850	2QD9	17	10	74
miscellaneous	KIF11	kinesin-like protein 1	272	116	29	6850	3CJO	34	35	77
	XIAP	inhibitor of apoptosis protein 3	100	100	7	5150	3HL5	52	55	88
nuclear receptor	ESR1	estrogen receptor α	1297	383	136	20685	1SJ0	18	15	67
	MCR	mineralocorticoid receptor	201	94	2	5150	2AA2	–4	2	36
	THB	thyroid hormone receptor β-1	246	103	29	7450	1Q4X	36	38	79
	PPARD	peroxisome proliferator-activated receptor δ	699	240	79	12250	2ZNP	32	20	89
other enzymes	FNTA	protein farnesyltransferase type I α	1430	592	132	51500	3E37	16	7	76
	HDAC8	histone deacetylase 8	309	170	73	10450	3F07	29	24	80
	HIVINT	HIV type 1 integrase	167	100	268	6650	3NF7	8	2	64
	KITH	thymidine kinase	57	57	68	2850	2B8T	15	0	80
	PARP1	poly (ADP-ribose)polymerase-1	1031	508	12	30050	3L3M	25	21	79
	PUR2	GAR transformylase	50	50	12	2700	1NJS	51	50	92
protease	DPP4	dipeptidyl peptidase IV	1939	533	167	40950	2I78	41	41	87
	FA10	coagulation factor X	3090	537	176	28325	3KL6	39	36	87
	LKHA4	leukotriene A4 hydrolase	343	171	21	9450	3CHP	18	4	82
	MMP13	matrix metallo-proteinase 13	1632	572	26	37200	830C	12	5	71