Fingerprint length. The final full-length fingerprint encompasses eight discrete physicochemical features (8 features x 85 residues), four continuous spatial distance features (4 features x 85 residues), and three continuous spatial moment features (3 moments x 4 distributions), resulting in a 1032 bit vector. Optionally, a subset of residues can be selected to generate a subset fingerprint emphasizing certain residues. We offer a subset of residues that is based on frequently interacting co-crystallized ligands, see more details in the Supplementary methods section.