Regarding the optimal concavity value (N T hr ), the success rate reaches its maximum when a value of 70 is used for CSKDE95, sampling mainly deep protein cavities. For CS244, the best success rates (78% and 79%) are obtained with lower values of N T hr (50 and 60), better sampling also more shallow active sites. These results suggest that N T hr should be chosen depending on the target properties for optimal docking results.