Table 4.

ΔG values (kcal/mol) of the same target proteins and Spearman’s rank correlations.

Thrombin	ΔGexptl	ΔGDIAV_L	Error	ΔGDIAV_LW	Error	ΔGDIAV_LC	Error
1dwb	−3.98	−5.15	1.17	−5.02	1.04	−5.57	1.59
1ett	−8.44	−9.9	1.46	−9.74	1.31	−9.81	1.37
1etr	−10.09	−9.9	0.19	−9.89	0.2	−10.22	0.13
1ets	−11.62	−10.9	0.72	−10.76	0.86	−10.46	1.16
Averaged error (kcal/mol)	-	-	0.89	-	0.85	-	1.06
SDa	-	-	1.01	-	0.95	-	1.20
Correlation coefficient	-	-	0.97	-	0.97	-	0.96
Spearman’s rank correlation	-	-	1	-	1	-	1
HIV-1 Protease	ΔGexptl	ΔGDIAV_L	Error	ΔGDIAV_LW	Error	ΔGDIAV_LC	Error
1k6p	−8.84	−11.71	2.87	−11.74	2.90	−11.78	2.94
1ajv	−10.59	−10.36	0.23	−10.39	0.20	−10.13	0.46
1ajx	−10.86	−9.89	0.97	−9.91	0.95	−9.68	1.18
1hih	−10.97	−11.67	0.70	−11.67	0.70	−11.73	0.76
1htf	−11.04	−11.57	0.53	−11.59	0.55	−11.86	0.82
1aaq	−11.45	−13.15	1.70	−13.13	1.68	−12.96	1.51
1hpv	−12.57	−12.79	0.22	−12.87	0.30	−13.06	0.49
1hvr	−12.97	−14.79	1.82	−14.93	1.96	−14.65	1.68
1hvk	−13.79	−13.63	0.16	−13.65	0.14	−13.70	0.09
1vj	−14.62	−12.82	1.80	−12.85	1.77	−12.89	1.73
1dif	−14.63	−13.76	0.87	−13.77	0.86	−13.82	0.81
Averaged error (kcal/mol)	-	-	1.08	-	1.09	-	1.13
SDa	-	-	1.36	-	1.37	-	1.37
Correlation coefficient	-	-	0.68	-	0.67	-	0.68
Spearman’s rank correlation	-	-	0.78	-	0.75	-	0.81
Trypsin	ΔGexptl	ΔGDIAV_L	Error	ΔGDIAV_LW	Error	ΔGDIAV_LC	Error
1tng	−4.00	−5.45	1.45	−5.36	1.37	−2.69	1.31
1tnh	−4.59	−5.29	0.70	−5.20	0.61	−5.50	0.91
3ptb	−6.46	−4.92	1.54	−4.83	1.63	−5.15	1.31
1pph	−8.48	−8.32	0.16	−8.30	0.18	−8.51	0.02
1ppc	−8.80	−9.32	0.52	−9.31	0.51	−9.53	0.72
Averaged error (kcal/mol)	-	-	0.88	-	0.86	-	0.86
SDa	-	-	1.03	-	1.02	-	0.98
Correlation coefficient	-	-	0.86	-	0.86	-	0.93
Spearman’s rank correlation	-	-	0.60	-	0.60	-	0.90

a: standard deviation of the difference between calculated and measured binding free energy.