Receptor crystal structures were obtained from the Protein Data Bank (PDB) with corresponding PDB IDs as specified in the DEKOIS 2.0 dataset (except SIRT2 which used PDB ID 5Y0Z so as to provide a reference ligand). The PDB structures were processed by removing redundant chains possessing duplicate ligands, co-factors, and ions. All water molecules were also removed. The configurations for further processing depended on the docking backend to be used. For docking with AutoDock Vina, Glide, or rDock, the Protein Preparation Wizard in Maestro (release 2019-4) was used. The PDB structures were pre-processed with default parameters, followed by PROPKA hydrogen bond network optimization at pH 7.4, and minimized using the OPSL3e force-field. Alternatively, for docking with Hybrid or GOLD, PDBFixer (Conda package version 1.7) was used to remove heterogens and add missing heavy atoms and hydrogens. All processed receptor structures were saved as PDB files and used as is for grid generation. Receptor Grid Generation