We first looked at the distribution of attempted MolDarting moves for the ligands (Figure ). We found that although some moves did end up outside the defined regions (indicated by the ligand staying in the initial binding mode, shown in red), the majority of times, the ligand is being proposed to a new binding mode. While our handling of the regions could be improved, it does not appear to be the major cause of MolDarting moves being rejected. The points in blue indicate MolDarting move attempts which were successful at sampling new binding modes, while the red indicates that the ligand was outside the defined regions, so no darting move was attempted.