The interaction of a ligand to a protein and biochemical behavior is not found by only a score, but rather a complete examination of the ligand, including visualization of the protein-ligand complex. This molecule fits in the set of 15922 as an outlier in the binding interaction score differences of Mpro and CYP 3A4, and in the highest quartile of scores to both proteins. Originally this molecule was selected on from duplicated set of GOLD runs with exhaustive GOLD search parameters on Mpro and CYP 3A4, which led to highest scores of 82.26 and 78.69, a difference of -3.57. Given the large number of multiple runs of docking job with different random initial conditions, from the 2 nd post-processing step of 4 molecules (Figure ), the highest Mpro scores changed slightly to 82.61 and 86.55 from that in Table .