TABLE 2.

MOE^® docking simulation parameters.

MOE® docking parameter	Setting
Receptor	“MOE (receptor+solvent)”
Site	“Ligand atoms”
Pharmacophore	“None”
Ligand	“MOE (ligand atoms)”
Placement	“Triangle matcher”
Placement score	“London dG”
Refinement	“Induced fit”
Refinement score	“GBVI/WSA dG”
Poses	“25/100”