. Author manuscript; available in PMC: 2023 Nov 7.

Published in final edited form as: J Chem Inf Model. 2020 Dec 16;60(12):5832–5852. doi: 10.1021/acs.jcim.0c01010

Table 5.

The binding energy of the top-3 best ranked by FMO-DFTB/PCM and their binding free energy predicted by Autodock Vina.

Ligand SWEETLEAD ID	Protein Cluster ID	FMO-DFTB/PCM ΔE^bind(kcal/mol)	Vina ΔG^bind(kcal/mol)
4752	7	−67.75	−5.40
7055	11	−66.78	−7.60
4698	12	−66.41	−7.60