The steps for a typical end-to-end workflow are shown in with multiple compatible backends listed where appropriate. Workflows were started with a ligand embedding step, in which a single low-energy conformer for each ligand was generated. This was either performed with or RDKit . For LigPrep, default settings were used unless otherwise specified, with the EPIK calculation performed at pH = 7 ± 2, enumerating over undefined stereocenters and tautomers and filtering to a single net charge. For RDKit, ligands were embedded and 3D coordinates optimised using the UFF force field .