These points are relevant to using a computational docking tool that measures conformational poses based on modeled energy calculations, i.e., scores. As an example, Figure shows two conformations of Nirmatrelvir/Mpro, both in the highest distribution peak of a large set docking calculations with random initial dihedral angles. (It is important to emphasize the use of a molecular viewer such as Chimera , PyMol , VMD , or Nanome to get a proper understanding of the 3-d protein-ligand complex.) These 2 superimposed exampliary docking ligands have PLP scores of 65.75 and 68.04 and sample the peak at 68 in Figure Nirmatrelvir is given in Figure , and this shows the interaction strength of the individual atoms. Most of the 'backbone' of Nirmatrelvir is light blue or green which means not very interacting. However, the outward endpoints and functional groups contain red and purple and act as anchor points for the molecule in the first binding conformation. Visual generation of an informative figure like this is easily automated and can aid molecular work.