Out of the 15922 isomeric molecules generated from the 76 non-isomeric molecules, 5 had docking score difference between Mpro and CYP 3A4 that is positive (criteria 3). All of these had higher ligand/Mpro scores than Nirmatrelvir/Mpro, and 4 had lower scores to Ritonavir/CYP 3A4 (criteria 1,2 together with 3 is marked by an x in Table ). The molecules are listed in Table and their molecular representations are in Table . The mol2 files and GOLD docking output are given in the Supplementary Information. Two of these molecules, 48:32 and 74:19 are discussed in detail, and the molecular diagrams of the other 3 molecules, stereoisomer specific, are shown in Figure . There are many other possibly viable molecules. Docking score, or measuring binding interaction, depends on the molecular modeling and is only -one rough-quantifier of potential binders. Although CCDC GOLD does produce x-ray validated docking of ligands, the fit of the molecule in the cavity and at the relevant region at amino acids is important. Ritonavir has a high docking score to Mpro, was considered as a potential inhibitor once, then experimentally found to have no effect; it does stick to Mpro but it is large and very flexible -it sticks away from the region of Mpro that is responsible for cleaving polyproteins in the viral replication process. The size of the molecule, i.e. mass or number of heavy atoms, is also important in considering possible inhibitors; increasing the docked score per atom is independent of the number of atoms; a total binding interaction does increase generically with the this number.