Correlation between Virtual Screening Performance and Binding Site Descriptors of Protein Targets

Table 3

Average of difference between each rescoring approach in terms of AUC of the ROC curve and EF and original AutoDock Vina scoring (: AutoDock Vina, : ChemScore, : DrugScore, and : AutoDock 4.2).

Scoring	AUC	EF20%	EF10%	EF2%	EF1%	EF0.2%	EF0.1%
	0.000	0.000	0.000	0.000	0.000	0.000	0.000
	−0.061	−0.282	−0.600	−2.827	−4.569	−6.662	−9.201
	−0.021	−0.195	−0.211	−1.140	−2.301	−2.409	−3.499
	−0.048	−0.306	−0.432	−1.953	−3.627	−3.874	−3.875
	−0.003	0.026	0.144	0.321	−0.403	−2.421	−2.736
	−0.004	0.037	0.074	0.143	0.192	−1.429	−3.226
	0.006	0.063	0.281	0.702	0.593	0.541	1.263
	−0.010	−0.049	0.072	−0.405	−1.325	−2.804	−4.982
	−0.019	−0.068	−0.091	−1.236	−2.490	−3.765	−5.271
	−0.015	−0.050	−0.003	−0.161	−1.296	−3.611	−5.326
	0.008	0.004	0.147	0.632	0.716	2.033	2.014
	0.000	0.055	0.119	−0.320	−0.014	0.543	2.920
	−0.025	−0.124	−0.167	−1.478	−2.590	−4.279	−6.681
	−0.040	−0.242	−0.399	−2.072	−3.519	−3.850	−5.877
	−0.013	−0.111	−0.084	−0.814	−1.394	−2.487	−4.231