AutoDock Vina requires the receptor and the ligand files to be provided in pdbqt format. We started with the same PDB files of the receptors and the mol2 files of the ligands which were used for HYBRID, and converted the structures to pdbqt format using scripts available in AutoDock Tools -prepare_receptor4.py (v 1.13) and prepare_ligand4.py (v 1.10). The box size used for docking was 22 Å×17 Å×20 Å. Exhaustiveness and num_modes were both set to 50 and an energy_range value of 5 was used to ignore poorly docked poses.