For the calculation of GBVI/WSA ΔG score in MOE, we utilized the Docking module with the input of the protein pocket's tertiary structure. If the original tertiary structure contains a cocrystallized ligand in the protein pocket, that molecule is used in the Docking workflow after being prepared with the QuickPrep module using the default settings. However, if the original tertiary structure is an apo protein structure, dummy atoms (LP atoms with no bonded neighbors) were employed in the Docking workflow to designate the pocket location. In the Docking workflow, since our focus is the GBVI/WSA ΔG score calculation rather than the actual docking, we maintained all default parameters except for specific docking parameters: we utilized the existing ligand conformation if available, selected "None" for the placement method, and chose "Rigid Receptor" with a termination criterion of 0.1 gradient for receptor refinement.