. 2013 Apr 26;6(5):604–622. doi: 10.3390/ph6050604

Table 1.

Estimated binding free energies by several models and the experimental value (ΔG_exptl).

PDB ID	ΔG_exptl	ΔG_DIAV	ΔG_DIAS	ΔG_{DIAV_L}	ΔG_{DIAV_W}	ΔG_{DIAV_LW}	ΔG_{DIAV_LC}
PDB ID	ΔG_exptl	Equation (1)	Equation (3)	Equation (10)	Equation (11)	Equation (12)	Equation (9,12)
1abf	−7.39	−6.44	−7.46	−7.33	−6.35	−7.16	−7.68
1apu	−10.50	−9.70	−10.70	−9.00	−9.70	−9.30	−10.45
1dbb	−12.27	−11.89	−11.25	−12.08	−11.67	−13.09	−12.80
1dbj	−10.47	−11.28	−10.39	−11.35	−11.07	−9.24	−9.19
1dog	−5.48	−6.45	−8.58	−8.00	−6.38	−8.28	−8.64
1dwb	−3.98	−5.04	−5.16	−5.24	−4.92	−5.57	−5.65
1epo	−10.85	−12.49	−12.35	−13.13	−12.53	−10.79	−10.85
1etr	−10.09	−10.95	−9.86	−9.90	−10.87	−10.38	−10.23
1ets	−11.62	−10.75	−10.21	−10.48	−10.62	−10.43	−9.51
1ett	−8.44	−12.04	−10.87	−10.42	−11.76	−8.44	−10.53
1hpv	−12.57	−13.29	−13.32	−12.78	−13.33	−12.22	−13.15
1hsl	−9.96	−6.79	−7.86	−7.26	−6.74	−5.43	−7.74
1htf	−11.04	−12.10	−10.45	−11.48	−12.13	−11.19	−11.97
1hvr	−12.97	−15.58	−14.97	−15.33	−15.63	−14.42	−15.18
1nsd	−7.23	−8.76	−9.21	−9.19	−8.65	−10.07	−9.92
1pgp	−7.77	−9.81	−9.10	−8.99	−9.56	−6.98	−8.00
1phg	−11.81	−9.63	−9.57	−10.59	−9.53	−9.58	−11.04
1ppc	−8.80	−9.09	−8.55	−9.44	−9.10	−8.40	−9.56
1pph	−8.49	−7.83	−7.46	−8.13	−7.81	−7.63	−8.51
1rbp	−9.17	−9.10	−9.62	−9.74	−9.11	−9.04	−9.76
1tng	−4.00	−5.03	−5.39	−5.48	−4.98	−4.82	−2.64
1tnh	−4.59	−4.89	−5.53	−5.26	−4.83	−4.78	−5.52
1ulb	−7.23	−6.18	−5.90	−6.06	−5.99	−6.10	−6.25
2cgr	−9.92	−12.21	−11.20	−11.16	−11.99	−11.19	−8.41
2gbp	−10.36	−7.55	−9.23	−8.63	−7.45	−10.09	−9.37
2ifb	−7.41	−8.13	−7.89	−7.08	−8.15	−8.63	−7.48
2phh	−6.38	−7.04	−7.57	−7.31	−6.83	−8.47	−7.95
2r04	−8.48	−10.72	−10.58	−10.29	−10.71	−12.11	−10.48
2tsc	−11.62	−8.63	−9.97	−8.90	−8.75	−9.76	−8.09
2ypi	−6.58	−5.87	−6.53	−6.20	−5.76	−7.16	−6.64
3ptb	−6.46	−4.17	−4.75	−4.75	−4.12	−5.59	−5.11
4dfr	−13.23	−8.35	−7.96	−8.16	−8.36	−9.25	−8.14
5abp	−9.05	−6.86	−8.12	−7.46	−6.77	−8.87	−8.21
Average Error		1.58	1.36	1.39	1.48	1.26	1.31
SD ^a		1.88	1.66	1.68	1.86	1.70	1.72
Correlation coefficient		0.59	0.75	0.76	0.76	0.75	0.75
Average Error (MLR) ^b		1.42	1.23	1.23	1.32	1.13	1.17

a: standard deviation of the difference between calculated and measured binding free energy. b: We also applied the multiple linear regression (MLR) to the 34 protein-ligand complex data. “Average Error (MLR)” is the averaged error obtained by the MLR. The error of the MLR is always smaller than the error obtained by the cross−validation test.