Table 6.

MM-GBSA binding energies (kcal/mol) with ligand-receptor conformational changes accounted for in energy terms.

S.No	Compound IDs	MMGBSA dG Bind	MMGBSA dG Bind Coulomb	MMGBSA dG Bind Hbond	MMGBSA dG Bind Lipo	MMGBSA dG Bind vdW
1	CHEMBL2229121	−63.35	−14.56	−2.72	−19.17	−56.28
2	ZINC000009464451	−38.27	33.50	−2.02	−15.10	−42.48
3	SPECS AK-91811684151	−54.77	−16.06	−1.74	−15.14	−47.23
4	NCI-ID = 715319	−29.24	15.9	−0.53	−8.60	−24.38