Receptor grids were generated using the processed PDB structures and followed different docking specific configurations. For AutoDock Vina, Open Babel (Conda package version 3.1.1) was used to convert the PDB file into PDBQT format and coordinates for the binding cavity were defined using the reference ligand. The grid box size was 15 X 15 X 15 Å. For Glide, the reference ligand was used to define the binding cavity in Receptor Grid Generation in Maestro. Default parameters were used, specifying a grid box size of 20 X 20 X 20 Å to generate the corresponding ZIP grid file. For GOLD, the BindingSiteFromLigand class in the Docking API (release 2020.0.1 CSD) using the reference ligand with the distance parameter set to 10 Å was used to generate the grid. For Hybrid, the OEMakeReceptor method in the OEDocking API (release 3.0.8) using the reference ligand was used to generate the OEB grid. For rDock, the rbcavity method (version 2013.1) using the reference ligand (In cases where an atom parsing error occurred, the reference ligand was first processed in the Protein Preparation Wizard) with radius set to 5 Å centered on each atom was used to generate the updated PRM grid file. The output from each of these configurations was used as is for docking.