Pose selection strategy: Our analysis of the performance of the various pose selection methods revealed no clear superiority of one method over others (Figure ). This is further highlighted by the fact that the target-specific DockM8-max methods (see Supplementary Information) do not show a preference for any of the pose selection methods, and this remains true for all three datasets we tested. This indicates that most pose selection methods can be used successfully for VS, although careful benchmarking with known actives and inactives, or using a decoy set is necessary to determine the optimal conditions for a new target.