For initial training of our models and comparison of performance with previous work we begin by using the widely employed PDBbind dataset. Then, we increase the training data by including drug discovery LO datasets derived from different protein targets. We also use similar datasets built from data retrieved from ChEMBL The details are shown below, but these datasets were chosen to be denser and have a larger chemical coverage and typical affinity range. Ligands were selected to be similar to those in the resolved experimental 3D protein ligand structures.