Docked poses for the open-source variants of the workflow were generated using AutoDock Vina 1.2.1 . For the 'Vanilla' protocol, a single conformer was generated for each ligand, whilst for the MCS filtered protocol, a maximum of 64 conformations per compound were generated, and subsequently filtered by selecting the pose that minimised the RMSD of the maximum common substructure of the ligand compared to a reference ligand.