We therefore utilize the BindingDB 3D Structure Series dataset. This dataset was created by combing the literature for experimental binding affinities of many ligands bound to the same receptor and finding the crystal structure of at least one of those ligands bound to the same receptor. The ligands with no known bound structure were computationally docked to the protein using the Surflex docking software for template docking with the crystal ligand. The full dataset encompases 1038 unique receptor structures with an average of 9.61 ligands bound to each receptor structure. We filter the dataset to ensure the binding affinity measurements are high quality and to enforce comparisons between ligands with identical measures of potency: IC 50 , K d , or K i . First the dataset is split into three different groups, one for each of the measures of potency. A ligand can be in multiple groups if it has binding affinity measurements for multiple measures of potency. For each split, we strip any greater than (>) or less than (<) symbols from the binding affinity measurements of every ligand and use the remaining string as the exact binding affinity value. If a ligand has multiple measurements for a given measure of potency, we delete the ligand from that measure of potency split if the range of the measurements is greater than one order of magnitude.