Table 2. Docking scores and MM-GBSA scores of the top three compounds that bind the two proteins (kcal/mol).
| Compound ID | Mpro | PLpro | ||||
|---|---|---|---|---|---|---|
| Docking score† | cdock affinity‡ | MMGBSA dG bind | Docking score† | cdock affinity‡ | MMGBSA dG Bind | |
| A3175 | -8.255 | -8.366 | -77.73 | -5.252 | -5.677 | -59.86 |
| A3659 | -8.991 | -8.173 | -78.82 | -5.676 | -5.504 | -51.23 |
| A3777 | -8.479 | -7.918 | -78.70 | -6.816 | -6.204 | -60.30 |
†
The docking score is obtained from the covalent docking module (virtual screening mode).
‡
The cdock affinity is obtained from the covalent docking module (pose prediction mode).
MMGBSA: Molecular mechanics poisson-boltzmann surface area; Mpro: Main protease; PLpro: Papain-like protease.