We also generated the topology files recognized by the DockThor web server (freely available at ) . The topology files for the ligand and cofactors (.top) and a specific file for the protein (.in) containing the atom types and partial charges from the MMFF94S force field were generated using the in-house tools MMFFLigand and PdbThorBox. These files are provided at the Zenodo repository and can be directly submitted to the DockThor-VS server in addition to the structures provided with the commonly used formats (i.e., .pdb, .mol2 or .sdf).