International Journal of Medicinal Chemistry / 2018 / Article / Tab 5

Research Article

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 volumeNumber of alpha spheresMean alpha sphere radiusProportion of apolar alpha spheresMean local hydrophobic densityHydrophobicity scoreVolume scoreCharge scoreProportion of polar atomsAlpha sphere densityMax Dist. from Center of Mass and all Alpha spheresMaximum Theoretical Shape ComplementarityObserved shape complementarityNormalized shape complementarity

0.4150.418−0.0550.0010.249−0.108−0.1900.1700.0980.4580.5940.5320.4390.085
0.5090.4000.0680.1260.2660.131−0.1530.320−0.2040.4450.4590.4620.304−0.042
0.5100.3870.111−0.0660.161−0.0110.0140.1710.1410.3660.5550.7190.474−0.022
0.2340.3550.0340.0950.2170.1030.1350.268−0.1180.2070.3780.4130.3030.030
0.4830.4240.0610.0580.2740.001−0.0570.307−0.0410.4190.5860.6070.415−0.005
0.5410.4710.0640.0310.2760.017−0.1420.274−0.0110.4830.6200.6650.4640.000
0.4170.3870.0430.0100.234−0.081−0.0110.2430.0510.3630.5730.5880.4250.035
0.4430.4100.0280.1040.2950.011−0.0830.328−0.1050.4250.5570.5150.3650.005
0.4760.3780.0850.0800.2440.0680.0280.334−0.0950.3610.5190.5820.356−0.056
0.5150.4680.0310.0730.3020.022−0.2020.292−0.0730.5070.5960.5620.4130.015
0.4950.4540.031−0.0250.241−0.074−0.1120.1870.1120.4530.6310.6840.5060.045
0.3310.354−0.0120.0430.241−0.089−0.0360.2470.0110.3490.5320.4590.3650.064
0.5540.4260.1000.0330.2340.087−0.0860.292−0.0480.4390.5530.6510.409−0.058
0.4120.3390.0610.1480.2500.1160.0220.346−0.2120.3370.4360.4390.272−0.047
0.3790.3360.0750.0230.184−0.0020.1430.2690.0090.2600.4790.5670.366−0.017

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