Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Values of the docking score and of MM-GBSA free energy of the best poses obtained through induced-fit docking.
| Docking Score (kcal/mol) | MM-GBSA (kcal/mol) | |
|---|---|---|
| IPAVF | −10.967 | −83.43 |
| IAEK | −10.318 | −76.24 |
| MHI | −9.338 | −78.80 |
| ML188 cognate ligand | −5.283 | −68.03 |
