. Author manuscript; available in PMC: 2020 Jun 24.

Published in final edited form as: J Chem Inf Model. 2019 May 8;59(6):3018–3035. doi: 10.1021/acs.jcim.9b00210

Table 5.

Average target-ligand displacement information for each data set with the GAX18 Exhaustive r _LP = 10 Å protocol. Average <LGFE-ΔG_bind>_S is given in kcal/mol. The displacement values are reported in Å.

Target	Dataset	R	PI	<PC>_S	<RMSD>_S	<COMD>_S	<LGFE-ΔG_bind>_S
FXR	Roche	0.44	0.42	0.64	7.39	5.03	1.22
HDM2	Turiso	0.55	0.50	0.68	4.50	1.94	−2.87
HSP90	Abbvie	0.20	0.20	0.57	5.22	2.64	0.67
MCL1	Fletcher	0.83	0.82	0.81	6.02	2.63	−2.82
MCL1	Friberg	0.87	0.87	0.84	3.55	2.13	−2.04
P38	Goldstein	0.51	0.50	0.68	10.36	7.31	0.36
TRMD	GSK	0.51	0.47	0.65	2.62	1.63	1.75
TYK2	Liang	0.39	0.51	0.63	6.51	3.22	0.59