Table 2.

Comparison between experimental log K_d or log K_i values, and calculated values using four different methods

	ΔHbind∗			ΔGbind†			GlideScore XP‡			−ln M.W.§
Protein	Rp	τ	ρ	Rp	τ	ρ	Rp	τ	ρ	Rp	τ	ρ
1	0.79	0.57	0.71	0.83	0.64	0.81	0.79	0.64	0.74	0.68	0.57	0.71
2	0.82	0.40	0.60	0.82	0.80	0.90	0.14	0.20	0.00	0.61	0.40	0.60
3	0.80	0.64	0.82	0.55	0.33	0.48	0.60	0.38	0.46	0.79	0.60	0.75
4	0.19	0.25	0.52	0.56	0.39	0.52	0.40	0.30	0.41	0.38	0.35	0.37
5	0.72	0.46	0.63	0.61	0.45	0.61	0.71	0.41	0.57	0.76	0.43	0.61
6	0.68	0.55	0.68	0.50	0.38	0.45	0.61	0.39	0.54	0.54	0.47	0.55
7	0.13	0.07	0.13	0.27	0.19	0.27	−0.07	−0.13	−0.15	0.39	0.13	0.19
8	0.56	0.33	0.40	0.79	0.56	0.73	0.16	0.28	0.38	0.64	0.55	0.59
9	0.56	0.33	0.37	0.75	0.47	0.54	0.37	0.07	0.20	−0.24	−0.33	−0.37
10	0.83	0.67	0.85	0.75	0.56	0.72	0.27	0.38	0.38	0.84	0.60	0.77
11	0.44	0.33	0.49	0.69	0.33	0.49	−0.19	−0.20	−0.20	−0.60	−0.22	−0.44
12	0.46	0.14	0.22	0.31	0.16	0.18	0.11	−0.01	−0.02	−0.22	0.00	0.00
13	−0.21	−0.60	−0.80	0.10	0.20	0.20	0.87	0.20	0.30	−0.57	−0.14	−0.23
14	0.20	0.16	0.22	0.13	0.03	0.04	0.35	0.20	0.31	0.48	0.32	0.45
15	−0.21	−0.14	−0.32	0.10	0.14	0.04	0.66	0.52	0.75	−0.02	−0.14	−0.11
16	0.02	−0.04	−0.27	−0.14	−0.10	−0.16	0.23	0.21	0.27	0.06	−0.08	−0.10
Average	0.42	0.28	0.33	0.48	0.35	0.43	0.38	0.24	0.31	0.31	0.25	0.30

For each comparison method, the correlation coefficient Rp is given, along with Kendall's τ and Spearman's ρ for experimental and calculated rankings in order of affinity. Subsets are sorted by Rp between predicted ΔG_bind and experimental values.

^∗Calculated as the energy difference between the complex, the isolated receptor and free state ligand using AMBER/GAFF/GBSA.

^†The sum of ΔH_bind and ligand configurational entropy of −TΔS_conf.

^‡Extra-precision (XP) scoring function.

^§Negative logarithm of molecular weight.