We next validated our LB, SB, and HB models on the PDBbind Test Set. Each model was trained on the PDBbind Training Set. We used the docked pose ranked highest by Smina for each ligand in the training set and scored all poses for each complex in the PDBbind Test Set, taking the highest predicted affinity as the value for that complex, as this was found to be the most effective strategy under cross-validation (Experiments 1.2 and 2.2).