Table 2.

Correlations between the calculated binding free energies and RMSD given by the MM/PBSA and MM/GBSA calculations

	Cumulative occurrence of Spearman correlation coefficient (rs)
Scoring functions	≥0.00	≥0.20	≥0.40	≥0.60	≥0.80
MM/GBSA (igb=1, εin=1)	96	92	77	47	11
MM/GBSA (igb=1, εin=2)	96	91	76	57	13
MM/GBSA (igb=1, εin=4)	91	85	72	49	3
MM/GBSA (igb=2, εin=1)	96	93	74	46	7
MM/GBSA (igb=2, εin=2)	96	91	77	60	13
MM/GBSA (igb=2, εin=4)	95	90	77	55	6
MM/GBSA (igb=4, εin=1)	81	70	59	31	2
MM/GBSA (igb=4, εin=2)	86	78	62	39	6
MM/GBSA (igb=4, εin=4)	95	87	68	44	5
MM/PBSA (εin=1)	55	28	19	2	0
MM/PBSA (εin=2)	75	60	38	17	1
MM/PBSA (εin=4)	85	73	58	27	0