We then curated the resulting molecules. Following the convention of ZINC, 36 we filtered out any molecule containing elements other than H, C, N, O, F, S, P, Cl, Br, or I. We also filtered out all compounds with disconnected chemical graphs (e.g. salts) and ensured that each molecule contained at least 5 atoms and had a molecular weight of less than 1,000 amu. If a protein-ligand pair had multiple activities in ChEMBL, we recorded the median value. We also used RDKit 37 to generate a 3D structure for each molecule and optimized the resulting structure using UFF. If RDKit failed to generate an optimized structure for a compound, it was removed. We note that the UFF structures were created so we can test docking methods on the dataset; the method described in this paper only uses 2D ligand information.