Table 2. Correlation coefficients R between the experimental and calculated binding affinities (scores) for the top-scored docking poses.

Target proteins	AutoDock Vina	S-MMGBSA			MRC-MMGBSA
		ε = 1	ε = 2	ε = 4	ε = 1	ε = 2	ε = 4
FKBP	0.79	0.79	0.82	0.79	0.83	0.77	0.89
Trypsin	0.86	0.87	0.93	0.93	0.73	0.94	0.98
DPPA	−0.15	0.29*	0.54*	0.37*	0.36	0.69	0.77
CDK2	−0.20	−0.04	0.34	0.33	0.30	0.74	0.89

^*For calculation of the free energy of the receptor, the apo-type structure was used.