To install this new software and run it on your own computer, see Supporting Information S1. For the target of interest, you need (1) a PDB file of the receptor, (2) a PDB file of a corresponding ligand (presumably an experimental structure), (3) the identity as SMILES of at least a single known ligand (though a higher number is better), and (4) decoy molecules as SMILES for each known ligand. A ratio of 50 decoys per ligand is typically used . The DUDE-Z dataset contains 43 examples of such files in a ready-to-use format (see: dudez2022.docking.org).