TABLE 4.

Binding Free Energies (kcal/mol) calculated by ASIE method compared to the experimental data (kcal/mol).

		ASIE		MM/GBSAa	EXPb
PDB-ID	ΔH	−TΔS	ΔG	ΔH	ΔG (exp)
2hvc	20.37 ± 0.81	−1.78 ± 0.05	18.59 ± 0.78	8.95 ± 0.83	12.05
3b65	23.15 ± 0.31	−4.58 ± 0.49	18.57 ± 0.60	48.65 ± 0.19	12.65
3b67	21.39 ± 0.34	−3.75 ± 0.25	17.64 ± 0.51	38.58 ± 0.70	12.09
3b5r	17.55 ± 0.34	−3.71 ± 0.25	13.84 ± 0.32	40.28 ± 0.80	11.97
3b66	22.81 ± 0.39	−5.27 ± 0.34	17.55 ± 0.46	40.23 ± 0.57	11.75
3b68	19.39 ± 0.40	−3.48 ± 0.33	15.91 ± 0.33	42.37 ± 1.18	11.47
2axa	20.87 ± 0.24	−4.37 ± 0.27	16.49 ± 0.09	38.14 ± 0.51	11.22
2ax6	13.03 ± 0.20	−1.44 ± 0.15	11.60 ± 0.24	29.56 ± 0.40	10.33
3g0w	26.10 ± 0.32	−3.24 ± 0.35	22.86 ± 0.37	35.02 ± 0.89	13.00
1xnn	25.42 ± 0.69	−3.64 ± 0.18	21.78 ± 0.77	44.45 ± 0.57	12.70
5cj6	21.84 ± 0.21	−2.31 ± 0.10	19.52 ± 0.25	37.77 ± 0.55	11.87
2nw4	18.50 ± 0.31	−2.83 ± 0.18	15.68 ± 0.42	40.59 ± 0.67	11.85
2ihq	19.03 ± 0.12	−2.50 ± 0.16	16.52 ± 0.20	41.39 ± 0.48	11.60
1i37	26.02 ± 0.34	−3.80 ± 0.17	22.22 ± 0.50	47.24 ± 0.52	13.07
2ao6	27.75 ± 0.33	−2.94 ± 0.09	24.81 ± 0.41	48.79 ± 0.27	12.68
R	0.87		0.85	0.34
MAE	9.53		6.22	27.19
RMSE	10.03		6.85	28.31

^aMM/GBSA results added a minus sign.

^bThe experimental value is obtained by using the relation ΔG (exp) = −RT ln Ki/Kd at T = 298 K and multiplied by a minus sign.