Table 2.

Leave-one-out correlation and cross-validation of the 31 compounds between the experimental K_i values and binding affinity calculations from the MM-GBSA method (ΔG) and MM-GBSA + ligand reorganization free energy (ΔG+δΔG_re).

Compound #	RT ln(Ki)	ΔG	Leave one out r2	prediction	Error	ΔG+δΔGre	Leave one out r2	prediction	Error
1	−8.92	−21.36	0.36	−9.56	−0.64	−9.40	0.65	−18.39	−0.48
2	−7.30	−18.12	0.35	−6.91	0.39	−6.65	0.64	−16.20	0.65
3	−6.65	−17.86	0.34	−6.74	−0.09	−5.17	0.63	−15.43	1.48
4	−7.66	−16.73	0.34	−5.64	2.02	−6.48	0.65	−16.73	1.18
5	−7.31	−16.31	0.34	−5.26	2.05	−6.31	0.64	−16.24	1.00
6	−8.04	−21.43	0.37	−9.63	−1.59	−9.96	0.68	−17.06	−1.92
7	−9.08	−21.14	0.36	−9.37	−0.29	−9.76	0.66	−18.61	−0.68
8	−9.20	−19.54	0.36	−8.04	1.16	−8.37	0.66	−18.85	0.83
9	−7.24	−13.03	0.34	−1.91	5.33	−6.32	0.64	−16.14	0.92
10	−9.31	−18.58	0.37	−7.26	2.05	−8.19	0.66	−19.02	1.12
11	−10.40	−18.48	0.40	−7.23	3.17	−10.71	0.64	−20.47	−0.31
12	−10.30	−23.41	0.35	−11.25	−0.95	−11.80	0.65	−20.24	−1.50
13	−8.08	−16.40	0.35	−5.36	2.72	−7.23	0.65	−17.28	0.85
14	−5.69	−15.15	0.30	−4.21	1.48	−5.11	0.60	−14.01	0.58
15	−9.68	−20.90	0.36	−9.15	0.53	−10.71	0.65	−19.43	−1.03
16	−7.34	−20.84	0.38	−9.17	−1.83	−9.50	0.70	−15.98	−2.16
17	−5.82	−19.83	0.40	−8.47	−2.65	−7.83	0.69	−13.53	−2.01
18	−8.81	−21.08	0.36	−9.33	−0.52	−7.51	0.66	−18.32	1.30
19	−9.31	−22.47	0.36	−10.47	−1.16	−9.56	0.65	−18.95	−0.25
20	−10.35	−22.71	0.35	−10.64	−0.29	−11.66	0.64	−20.32	−1.31
21	−10.50	−18.32	0.41	−7.12	3.38	−8.84	0.68	−20.80	1.66
22	−11.47	−22.62	0.36	−10.46	1.01	−9.32	0.70	−22.41	2.15
23	−9.79	−25.28	0.36	−12.93	−3.14	−10.09	0.65	−19.62	−0.30
24	−9.11	−21.54	0.36	−9.70	−0.59	−8.66	0.66	−18.70	0.45
25	−10.72	−21.36	0.37	−9.48	1.24	−9.70	0.66	−21.06	1.02
26	−11.28	−22.11	0.36	−10.05	1.23	−12.35	0.62	−21.58	−1.07
27	−11.02	−25.71	0.32	−13.39	−2.37	−13.02	0.63	−21.12	−2.00
28	−10.26	−27.10	0.35	−14.72	−4.46	−9.89	0.65	−20.33	0.37
29	−8.41	−25.10	0.41	−12.56	−4.15	−8.08	0.65	−17.71	0.33
30	−9.20	−22.49	0.36	−10.49	−1.29	−9.45	0.65	−18.80	−0.25
31	−8.51	−21.66	0.37	−9.81	−1.30	−9.16	0.66	−17.81	−0.65
Mean ± SD			0.36 ± 0.02				0.65 ± 0.02
Average unsigned error(kcal/mol)					1.78				1.03