To compare the performance of DUck to a standard rescoring method, we performed MM/GBSA on every ligand. Using the predicted ΔΔGbind, we classified the pairs. MM/GBSA is a wellestablished method for rescoring compounds from virtual screening campaigns, similarly to DUck. The MCC for MM/GBSA predictions is overall lower than for DUck, being close to 0 (random predictions) in most cases (Table ).