Table 1. Correlation coefficients R between the experimental and calculated binding affinities.

Target proteins	S-MMPBSA			S-MMGBSA			MRC-MMGBSA
	ε = 1	ε = 2	ε = 4	ε = 1	ε = 2	ε = 4	ε = 1	ε = 2	ε = 4
FKBP	0.74	0.82	0.84	0.82	0.90	0.92	0.94	0.94	0.93
Trypsin	0.42	0.88	0.88	0.84	0.92	0.90	0.92	0.87	0.85
DPPA	NC*	NC	NC	0.49†	0.52†	0.53†	0.39	0.66	0.72
CDK2	−0.14	−0.09	0.05	0.16	0.34	0.20	0.64	0.58	0.65

^*Not calculated.

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