Apart from using CSKDE95 to develop our docking code, we additionally evaluated its performance on the CS405 set used by Wei et al., which is the largest previously published benchmark set. However, for quality reasons, we considered only cases that passed our structure and ligand quality filters (259 cases, Tab. 1). Additionally, we removed 4 cases with boron or phosphorus atoms in the ligand and 11 cases with reaction mechanisms that were either not clear or not implemented in our setup pipeline, leaving a total of 244 complexes.