Volume was calculated a total of 378 times for each cavity with the outer probe radius ranging from 3.0 Å to 6.50 Å by 0.25 Å, inclusive, and with inner probe values of 1.0 Å to 2.0 Å by 0.05 Å, inclusive. Coverage of SAM by each parameter set was calculated by exporting the cavity to a mesh and then counting the number of heavy atoms whose centers are inside the mesh using the pyvista python module. Each cavity was assigned the lowest volume with coverage greater than 0.95 or with the max coverage if none were greater than 0.95.