. Author manuscript; available in PMC: 2016 Feb 23.

Published in final edited form as: J Chem Inf Model. 2015 Feb 6;55(2):407–420. doi: 10.1021/ci500691p

Table 6.

AUCs using RMSD, SP LGFE and SILCS-MC sampled LGFE for ranking for the eight targets. D%^a is the percentage of different active ligands in the top 10% ranked compounds identified by LGFE score that were not identified by RMSD score are also shown.

Ranking score	HIVPR		FXa		DHFR		FGFr1		P38 MAP		ADA		ER		AmpC
Ranking score	AUC	D%^a	AUC	D%^a	AUC	D%^a	AUC	D%^a	AUC	D%^a	AUC	D%^a	AUC	D%^a	AUC	D%^a
RMSD	0.78	-	0.91	-	0.79	-	0.55	-	0.57	-	0.80	-	0.81	-	0.70	-
SP LGFE	0.54	4	0.78	8	0.67	9	0.75	14	0.75	43	0.58	4	0.86	46	0.55	0
MC LGFE	0.49	2	0.90	17	0.70	6	0.66	13	0.73	30	0.64	0	0.83	41	0.62	0

D%=N_diff/N_ligands*100%, where N_diff is the number of active ligands identified by LGFE score among the top 10% LGFE ranked compounds that are not found by RMSD score among the top 10% RMSD ranked compounds, and N_ligands are the total number of active ligands in the database for the target.