Table 1. Validation of each method used in the virtual screening workflow.

Set of Compounds	Number of Compounds	Structure-based pharmacophore screening			Electrostatic/shape similarity analysis	Global virtual screening
		anti pharmacophore	partial agonist pharmacophore
		in vacuo conformations	in vacuo conformations	docking poses
Partial Agonists	19	12	10	8	5	5
Full Agonists	135	31	11	7	1	1
Decoys	3122	2204	964	382	16	16
Enrichment Factor (EF)		2.45	1.90	1.98	11.28	39.19
EFmax		24.27	187.25	98.50	49.63	172.42
Sensitivity (Se)		77.04%	83.33%	80.00%	62.50%	26.32%
Specificity (Sp)		29.45%	56.38%	60.10%	95.63%	99.49%

A dataset of 19 known PPARγ partial agonists, 135 known PPARγ full agonists and 3122 decoys extracted from the DUD database were used. The values represent the number of compounds from each set that survived each step when applied sequentially.