Table 3.

Docking scores (kcal/mol) * for the hit matter.

Ligand	6A4I	5EK3	6E43
TD12	−7.9	−6.4	−7.2
TD18	−7.4	−6.8	−7.4
TD34	−3.9	−6.3	−8.2

* XPGscore from the QM-optimized re-docking.