As external validation of the binding poses of the docked metabolites CDB, DDB and HDB the knowledge-based scoring function DSX (via DSX-online ) was used to evaluate the docked complexes that served as starting structures for MD simulations. Providing a score for protein-ligand complexes together with a visualization of the per-atom score contributions DSX-online allows The four molecules are scored highly favorable, very similar and the visualization of the per-atom score contributions showed only marginal variations for the moieties differing between the molecules (see Figure ). Only minor unfavorable distances were detected between a few atoms of the identical parts of the metabolites and surrounding protein residues (that are supposedly due to tiny pose variations upon docking). The evaluation by DSX suggests that the metabolites have highly similar binding affinities, which is equally the case for the MM-PBSA calculations with a dielectric constant of 8 (see Figure and S2) and therefore, additionally confirms the parameter choice =8 for the protein kinase.