Descriptor generation. From each docked complex, we generated descriptors for use in training and testing our models. We describe each heavy atom with its corresponding SYBYL atom type indicating its chemical environment, generated by converting to Mol2 format using OpenBabel 50 . We do not represent protons explicitly in our final descriptor sets, and we treat all metals as a single type. We treat the protein and ligand as distinct entities and encode their atom types separately.