. Author manuscript; available in PMC: 2014 Mar 25.

Published in final edited form as: J Chem Inf Model. 2013 Mar 14;53(3):560–572. doi: 10.1021/ci300502h

Table 1.

Performance of different VS methods against the complete data set and a 65 compound subset that has undergone CAIR competition studies.^a

Data Set	VS Methods	Enrichment Factor 5%	Enrichment Factor 10%	TPR at 5% FPR	TPR at 10% FPR	AUROC	p-value

							Random	MM/PBSA _ΔG	Gold_Score /NHA	Gold_Score
Complete set	MM/PBSA_LE	1.60	1.55	0.25	0.39	0.70	<0.01*	0.76	<0.01*	<0.01*
	MM/PBSA_ΔG	1.60	1.70	0.24	0.36	0.70	<0.01*		<0.01*	<0.01*
	GOLD_Score/NHA	0.60	0.72	0.03	0.06	0.35	1.00			<0.01*
	GOLD_Score	0.60	0.72	0.02	0.06	0.55	0.10

65 compound subset	MM/PBSA_LE	3.25	3.25	0.6	0.6	0.78	<0.01*	0.24	0.03*	<0.01*
	MM/PBSA_ΔG	3.25	2.79	0.50	0.60	0.79	<0.01*		0.03*	<0.01*
	GOLD_Score/NHA	2.17	2.79	0.30	0.30	0.70	<0.01*			0.01*
	GOLD_Score	2.17	1.39	0.15	0.2	0.66	0.01*

A one-side p-value is shown for comparison of AU-ROCs with random, a two-sided p-value is shown for each pair, and those below 0.05 are marked with an asterisk to emphasize significance at the 95% level.