International Journal of Medicinal Chemistry / 2018 / Article / Tab 3

Research Article

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).

ScoringAUCEF20%EF10%EF2%EF1%EF0.2%EF0.1%

0.0000.0000.0000.0000.0000.0000.000
−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
−0.0030.0260.1440.321−0.403−2.421−2.736
−0.0040.0370.0740.1430.192−1.429−3.226
0.0060.0630.2810.7020.5930.5411.263
−0.010−0.0490.072−0.405−1.325−2.804−4.982
−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
0.0080.0040.1470.6320.7162.0332.014
0.0000.0550.119−0.320−0.0140.5432.920
−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