We examined the influence of protein similarity between the training and test sets by excluding from the training set any structure with a protein whose sequence identity was above a given threshold to any protein in the test set. Similarly, we examined the influence of ligand similarity between the training and test sets by excluding from the training set any structure with a ligand whose 2048-bit ECFP4 fingerprint Tanimoto similarity was above a given threshold to any ligand in the test set.