Table 3.

Correlation Coefficients for Free Energy Calculations

Method	Rp	ρ	τ	ΔΔGRMSa	ΔΔGMEDb
Set 1c complexes
MM-GBSA	0.75	0.68	0.52	9.16	5.23
MM-PBSA (dielc = 1)	0.37	0.40	0.25	4.37	3.51
MM-PBSA (dielc = 2)	0.76	0.80	0.60	23.53	23.24
MM-SVRKB	0.77	0.81	0.65	2.09	1.79
SVMSP//MM-GBSA	0.74	0.74	0.56	15.14	10.94
SVMSP//MM-PBSA (dielc = 1)	0.76	0.81	0.63	5.53	4.67
SVMSP//MM-PBSA (dielc = 2)	0.75	0.78	0.60	29.84	29.45
Set 2d complexes
MM-PBSAADAPT (dielc = 1)	0.95	0.89	0.73	12.42	7.63
MM-PBSAADAPT (dielc = 2)	0.92	0.94	0.87	27.70	20.92
MM-GBSA	0.89	0.83	0.73	8.00	2.30
MM-PBSA (dielc = 1)	0.42	0.14	0.20	5.50	4.03
MM-PBSA (dielc = 2)	0.82	0.89	0.73	23.00	20.83
MM-SVRKB	0.74	0.89	0.73	1.76	1.03
Set 1 complexese
GBSA	0.44	0.47	0.27	2.32	1.49
PBSA	−0.51	−0.57	−0.45	2.22	1.64
SVRKB	0.83	0.82	0.69	1.43	0.59

^aRoot-mean-square deviation of the calculated free energy deviation from experimental energy

^bMedian of the calculated free energy deviation from experimental energy

^cComplexes listed in Table 1

^dComplexes listed in Table 2

^eCorrelation coefficients for free energy calculations with crystal structures.