Table 2.

Docking score and binding free energies of selected five-hit molecules.

Ligand No.	Docking score	dG Bind	dG Bind Coulomb	dG Bind Lipo	dG Bind Hbond	dG Bind vdW
ZINC13144609	−7.524	−38.461	−1.285	−18.163	−1.478	−33.972
ZINC01581128	−7.429	−69.390	−70.280	−34.362	−2.880	−35.765
ZINC06062920	−6.994	−62.967	−54.608	−34.027	−2.650	−40.284
ZINC03022586	−6.947	−68.341	7.655	−24.258	−1.830	−37.597
ZINC00134422	−6.711	−61.889	−23.221	−22.414	−1.492	−33.074