Vina and rDock were configured to return 2 and 12 poses, respectively. GOLD used the ChemPLP scoring function and was allowed up to 10 docking attempts with autoscale set to 0.25. Generally, the active and decoy ligands sets were comprised of 40 and 1200 ligands, respectively (39 actives and 1170 decoys for SARS-HCoV and 1199 decoys for TS). Only the best tautomer or ionization state (if applicable) per ligand as assessed by its docking score was kept. In some cases, ligands failed to be embedded or docked, which are attributed to ligand embedder failure or the docking backends' inability to find a good pose.