Category (ii) contains the ligand's shape descriptors from RDkit (asphericity, eccentricity, etc.), which are associated with the rotational and translational entropy of the ligand. To save CPU time we utilized PM7/COSMO to optimize the geometries of all docking poses instead of explicitly generating conformers with Macromodel for every ligand/decoy set, and then computed descriptors (ii) from the lowest energy geometry. Category (iii) contains descriptors quantifying the interaction surfaces and the surface accessibility of both the protein and the ligand. These descriptors are related to the entropy change of the solvent upon binding, but also partially to the entropy of the protein and the ligand. They also serve as a means to standardize the PM6/COSMO interaction energy which tends to be lower for large molecules, irrespective of them being actives or decoys.