All docking calculations were performed using Smina 16 (version November 9 2017), a fork of AutoDock Vina. Protein and ligand structures were prepared for docking using the following protocol. For each ligand, an initial conformer was generated using the ETKDG method implemented in RDKit version 2019.09. For the PDBbind data, this ensures the docking could not be biased by starting with the crystallographic bond lengths, bond angles, and torsions of the ligand. PDBQT files for both the receptor and ligand were generated using OpenBabel. We used the default parameters of Smina, with the following exceptions: autobox add =8; exhaustiveness=20; and num modes=20. For each protein-ligand complex from PDBbind, the centre of search space was defined by passing the crystallographic binding mode of the ligand using the autobox ligand parameter. For each ligand, up to 20 diverse docked poses were generated by Smina. In addition to docking, we also performed a local AutoDock Vina energy minimisation of the crystallographic binding mode of the ligand provided by PDBbind using Smina to generate a single near-native docked pose. To perform the minimisation, we used Smina's minimize option with default parameters. For the Updated DUD-E Diverse Subset, we docked the ligands into the PDB structure provided by DUD-E for each target, using the crystallographic ligand binding pose provided by DUD-E to define the centre of the search space.