In further analysis, in order to justify an action of a ligand as an inhibitor it is not only necessary to examine its physical likelihood via binding attraction but also that the ligand is in fact bound in the relevant region, i.e., the cavity the protein uses to perform a function and if in a catalytic site that it does so to block the functional role of particular amino acids. Docking scores provide binding quantity estimates. Specific conformations/localized modes of interaction can be found by large sampling and in mimicking thermal conditions (not a frozen out isolated x-ray epitope).