Research Article
Structure-Guided Approach to Identify Potential Inhibitors of Large Envelope Protein to Prevent Hepatitis B Virus Infection
Table 1
The binding affinity of top hits with LHBs are shown.
| | ZINC ID | ParDOCK ID | RASPD score (kcal/Mol) | ParDOCK score (kcal/Mol) | Average affinity | Proposed |
| | ZINC11882026 | 33625775 | -11.4 | -11.49 | -8.87 | Yes | | ZINC00653293 | 21425236 | -13.1 | -11.75 | -8.60 | Yes | | ZINC19741044 | 72860345 | -13.4 | -12.69 | -8.33 | Yes | | ZINC15000762 | 78876711 | -10.1 | -12.46 | -8.71 | Yes | | ZINC11784805 | 34135187 | -10.5 | -12.36 | -4.63 | No | | ZINC12243260 | 32993271 | -11.5 | -12.39 | -2.88 | No |
|
|
Found for 100 ns scale explicit simulations. |
