Figure 3.

Docked conformers for known active ligands of TMPRSS2 and FDA approved serine protease inhibitors to an ensemble of homology models generated from protein structure templates. The box for each conformer shows the range of docking scores over all homology models. Different conformations of the same molecule are appended with numbers (i.e. dabigatran, dabigatran-2, etc). Lower scores indicate better docking and scores below −7.5 are considered promising.[27, 28] Known active ligands (Pubmed CIDs 4689977, 56677007, 56663319) had lowest docking scores. Agatroban, Nafamostat, Otamixaban, and Letaxaban scored below −7.5 for at least one model.