Docking calculations are examined in random sampling to determine ligand conformational modes specific to the protein cavity, both in Mpro and CYP 3A4. Distributions of multiple docking run scores of the same ligand can be used to determine the conformational modes of a small molecule attaching to a localized protein site. This in turn can be used with Boltzmann populations to determine contact probability with the protein site via a density of docking states. Some modes are more available for a molecule to occupy in its transition to binding and then in process to their highest Boltzmann weighted pose than to other modes.