The DockThor program uses a phenotypic crowding-based multiple solution steady-state genetic algorithm as the search method . The parameters of the multiple minima search algorithm were set as follows: (i) 24 docking runs, (ii) 1,000,000 evaluations per docking run, (iii) a population of 750 individuals, and (iv) a maximum of 100 leaders on each docking run. The scoring function used to score the docked poses is based on the sum of the following terms from the MMFF94S force field and is named "Total Energy (Etotal)": (i) intermolecular interaction energy calculated as the sum of the van der Waals (buffering constant 𝛿 = 0.35) and electrostatic potentials between the protein-ligand atom pairs, (ii) intramolecular interaction energy calculated as the sum of the van der Waals and electrostatic potentials between the 1-4 atom pairs, and (iii) torsional term of the ligand. Finally, all docking poses found in the 24 independent runs were clustered using the in-house tool DTStatistic with a 2.0 Å RMSD criterion, and the top-10 best-ranked cluster leader poses were provided publicly at Zenodo . The symmetry-corrected RMSD calculation between the docked poses and the co-crystallized ligand conformation was performed with obrms from OpenBabel 3.1.1 .