Table 3.

Virtual screening results.

Ligand	ΔGbind, kcal/mol
	6LU7	6Y2F	6Y2G	Average
MolPort-001-739-296	−43.52	−36.89	−43.68	−41.36
MolPort-005-944-636	−47.82	−59.74	−56.27	−53.78
MolPort-005-945-584	−34.67	−44.74	−35.82	−39.71
MolPort-005-945-924	−47.70	−45.04	−45.54	−46.09
MolPort-028-754-113	−37.44	−46.87	−61.60	−48.64
MolPort-035-706-028	−54.30	−49.85	−38.56	−47.57
MolPort-039-052-338	−59.51	−30.96	−45.17	−45.21
MolPort-039-052-665	−47.00	−56.24	−42.67	−48.64
MolPort-039-063-560	−54.91	−49.24	−60.78	−54.98
MolPort-039-337-168	−49.94	−47.27	−51.55	−49.59
MolPort-039-338-330	−60.38	−53.77	−58.03	−57.39
MolPort-039-338-602	−36.79	−43.90	−44.65	−41.78
MolPort-039-338-717	−40.37	−48.27	−49.44	−46.03
MolPort-039-338-733	−41.90	−44.05	−34.64	−40.20
MolPort-044-754-193	−35.09	−45.05	−39.56	−39.90
Ligand 6LU7	-70.60	-86.34	-73.20	-76.71
Ligand 6Y2G/6Y2F	-40.19	-55.94	-57.60	-51.24
Ligand 5RF8	-31.73	-24.98	-33.33	-30.01
Ligand 5RG0	-33.63	-30.79	-24.06	-29.49