Table 1. Binding free energy estimates for each model.

Contribution	RXRA-DS38		CCNA2-YMC11		CA2-ZL7		PGR-XF7		HSP90AA1-ZL4		ESR1-DS3		NCOA2-ZL4		PLAU-XF7		MAPK14-ZL4
	Mean	Std	Mean	Std	Mean	Std	Mean	Std	Mean	Std	Mean	Std	Mean	Std	Mean	Std	Mean	Std
ΔEele	−21.27	11.57	−21.19	4.28	−45.91	5.87	−19.89	4.03	−2.89	2.92	−52.13	5.41	−9.89	3.47	−15.13	7.65	−27.04	9.41
ΔEvdw	−34.51	3.38	−39.85	2.80	−44.76	3.00	−43.22	2.59	−43.71	3.20	−37.40	3.70	−48.47	2.70	−38.57	2.31	−29.81	2.40
ΔGnp	−26.93	1.08	−25.97	0.66	−36.31	0.58	−31.02	0.67	−32.79	2.04	−28.09	0.54	−28.94	0.60	−27.38	1.10	−24.88	1.14
ΔGpb	44.23	11.01	44.95	4.07	80.15	7.24	53.98	5.60	21.28	4.83	72.03	4.07	41.37	3.81	39.31	6.94	45.70	6.99
ΔGgas	−55.78	10.46	−61.04	3.38	−90.66	5.86	−63.11	4.94	−46.60	4.49	−89.53	4.15	−58.36	4.30	−53.70	7.46	−56.85	9.04
ΔGsol	17.30	10.82	18.98	3.98	43.85	7.15	22.97	5.65	−11.51	4.41	43.94	4.11	12.43	3.95	11.93	6.63	20.81	6.72
−TΔS	17.26	6.79	19.12	7.04	21.81	5.51	17.04	6.39	24.94	6.36	28.02	9.14	13.12	9.76	9.82	6.89	14.55	5.96
ΔGbinda	−38.48	4.78	−42.05	4.34	−46.82	5.42	−40.15	3.54	−58.11	5.01	−45.60	4.23	−45.93	3.53	−41.77	4.18	−36.04	6.05
ΔGbindb	−21.22	—	−22.93	—	−25.01	—	−23.11	—	−33.17	—	−17.58	—	−32.81	—	−31.95	—	−21.49	—