Table 2.
The XP Gscore, RO5 violations and MMGBSA energies before and after MD simulations of top six hit compounds. The compounds are ranked in ascending order of their MMGBSA energies after MD simulations.
| Compound | XP GScore | MMGBSA (before MD) | mol MW | Docking score | Rule of Five violation | Prime energy | MMGBSA (after MD) |
|---|---|---|---|---|---|---|---|
| Comp 1 | −7.986 | −57.498 | 355.439 | −7.986 | 0 | −34,026.0 | −70.498 |
| Comp 2 | −8.029 | −45.776 | 324.465 | −8.029 | 0 | −34,041.1 | −63.776 |
| Comp 3 | −7.168 | −46.248 | 292.294 | −7.168 | 0 | −33,983.2 | −60.248 |
| Comp 4 | −6.257 | −35.67 | 342.827 | −5.643 | 0 | −33,679.9 | −55.67 |
| Comp 5 | −6.333 | −25.15 | 343.359 | −6.333 | 0 | −33,720.8 | −44.01 |
| Comp 6 | −7.686 | −24.90 | 303.323 | −5.124 | 0 | −33,719.8 | −38.34 |