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

Table 5

Pearson correlation coefficients between each rescoring approach and binding site descriptors (: AutoDock Vina, : ChemScore, : DrugScore, and : AutoDock 4.2).

	Pocket volume	Number of alpha spheres	Mean alpha sphere radius	Proportion of apolar alpha spheres	Mean local hydrophobic density	Hydrophobicity score	Volume score	Charge score	Proportion of polar atoms	Alpha sphere density	Max Dist. from Center of Mass and all Alpha spheres	Maximum Theoretical Shape Complementarity	Observed shape complementarity	Normalized shape complementarity
	0.415	0.418	−0.055	0.001	0.249	−0.108	−0.190	0.170	0.098	0.458	0.594	0.532	0.439	0.085
	0.509	0.400	0.068	0.126	0.266	0.131	−0.153	0.320	−0.204	0.445	0.459	0.462	0.304	−0.042
	0.510	0.387	0.111	−0.066	0.161	−0.011	0.014	0.171	0.141	0.366	0.555	0.719	0.474	−0.022
	0.234	0.355	0.034	0.095	0.217	0.103	0.135	0.268	−0.118	0.207	0.378	0.413	0.303	0.030
	0.483	0.424	0.061	0.058	0.274	0.001	−0.057	0.307	−0.041	0.419	0.586	0.607	0.415	−0.005
	0.541	0.471	0.064	0.031	0.276	0.017	−0.142	0.274	−0.011	0.483	0.620	0.665	0.464	0.000
	0.417	0.387	0.043	0.010	0.234	−0.081	−0.011	0.243	0.051	0.363	0.573	0.588	0.425	0.035
	0.443	0.410	0.028	0.104	0.295	0.011	−0.083	0.328	−0.105	0.425	0.557	0.515	0.365	0.005
	0.476	0.378	0.085	0.080	0.244	0.068	0.028	0.334	−0.095	0.361	0.519	0.582	0.356	−0.056
	0.515	0.468	0.031	0.073	0.302	0.022	−0.202	0.292	−0.073	0.507	0.596	0.562	0.413	0.015
	0.495	0.454	0.031	−0.025	0.241	−0.074	−0.112	0.187	0.112	0.453	0.631	0.684	0.506	0.045
	0.331	0.354	−0.012	0.043	0.241	−0.089	−0.036	0.247	0.011	0.349	0.532	0.459	0.365	0.064
	0.554	0.426	0.100	0.033	0.234	0.087	−0.086	0.292	−0.048	0.439	0.553	0.651	0.409	−0.058
	0.412	0.339	0.061	0.148	0.250	0.116	0.022	0.346	−0.212	0.337	0.436	0.439	0.272	−0.047
	0.379	0.336	0.075	0.023	0.184	−0.002	0.143	0.269	0.009	0.260	0.479	0.567	0.366	−0.017