Importantly, Phenazopyridine has been reported to exhibit activity against COVID-19, supporting the possibility that it is not a false positive in our docking studies. For more detailed information, refer to the experimental findings reported in . These outcomes either suggest strong inhibition potential for the spike protein or indicate a potential overestimation of one or more specific intermolecular interactions by the scoring functions. More accurate and higher-level binding free energy calculations could provide further insights, particularly if such calculations are applied across the entire top 100 list of drug molecules. A: The lines are connecting the same drug molecules, and the last column everywhere shows how many times the same drug occurs in the top20 of the top100 hit list with different poses and conformations.