Table 1. Summary of enrichment factor estimation from various docking scenarios.

Enrichment run	Models	Dataset	Number of compounds		Docking Scenarios	Enrichment factor			ROC
			Active	Inactive		1%	2%	5%
Pubchem Actives	1	Original	20	971	HTS	20	11	8.5	0.82
	2				SP	29	15	8.9	0.91
	3				XP	24	15	8.0	0.72
	4	Epik	36	1526	HTS	21	12	6.0	0.90
	5				SP	20	12	6.0	0.90
	6				XP	15	9.9	4.0	0.77
Literature Active	7	Original	30	971	HTS	29	24	9.9	0.81
	8				SP	32	27	11.0	0.83
	9				XP	29	17	9.2	0.68
	10	Epik	59	1526	HTS	31	17	8.7	0.88
	11				SP	30	21	10.0	0.89
	12				XP	10	13	8.6	0.83
Combined Active datasets	13	Original	50	971	HTS	20	19	8.7	0.81
	14				SP	20	20	10.0	0.87
	15				XP	20	14	8.7	0.70
	16	Epik	95	1526	HTS	20	14	7.6	0.89
	17				SP	20	16	8.0	0.90
	18				XP	12	10	6.8	0.81

Note: ROC = Receiver Operator Characterics, XP: Extra precision, SP: Standard precision, HTS: High throughput screening.