Table 2.

Binding energies for cross-docking of co-crystallized ligands against all targets.

Protein	ΔGBind, kcal/mol
	Ligand 6LU7	Ligand 6Y2F	Ligand 6Y2G	Ligand 5RF8	Ligand 5RG0
6LU7 no water	−70.60	−40.19	−40.19	−31.73	−33.63
6LU7	−35.45	−52.22	−52.22	−28.96	−22.09
6Y2E no water	−31.81	−35.24	−35.24	−31.68	−27.89
6Y2E	−30.59	−12.26	−12.26	−12.29	N/A
6Y2F no water	−86.34	−55.94	−55.94	−24.98	−30.79
6Y2F	−36.39	−42.77	−42.77	−31.04	−34.45
6Y2G no water	−73.20	−57.60	−57.60	−33.33	−24.06
6Y2G	−49.07	−19.71	−19.71	−27.50	−21.09
6M03 no water	−38.43	−49.68	−49.68	−29.21	−27.07
6M03	−35.77	−13.43	−13.43	−24.15	−17.64
6Y84 no water	−18.38	−29.56	−29.56	−27.46	−22.04
6Y84	−29.77	−24.31	−24.31	−18.07	N/A
6RF8 no water	−54.89	−49.13	−49.13	−31.42	−23.44
5RF8	−6.50	−15.84	−15.84	N/A	N/A
5RG0 no water	−59.12	−18.89	−18.89	−25.83	−33.39
5RG0	−20.04	−17.61	−17.61	−15.45	N/A
5R8T no water	−31.95	−36.13	−36.13	−31.37	−30.63
5R8T	6.12	−4.43	−4.43	N/A	N/A

* N/A – no binding pose were produced.