Table 5.
VEGFR-1: Molecular Docking of Top 10 compounds obtained from Machine Learning.
| Compound ID | Ligand | MolDock score (KJ/mol) | Re-rank score (KJ/mol) | MW (g/mol) |
|---|---|---|---|---|
| [00] 71465645 | 71465645 | − 172.118 | − 143.113 | 606.573 |
| [00] 42642645 | 42642645 | − 168.825 | − 128.832 | 632.700 |
| [00] 71576419 | 71576419 | − 164.778 | − 126.609 | 588.600 |
| [00] 11594543 | 11594543 | − 162.423 | − 125.364 | 296.320 |
| [00] 56604907 | 56604907 | − 156.805 | − 125.303 | 528.500 |
| [00] 11317348 | 11317348 | − 161.427 | − 122.725 | 469.400 |
| [02] 86269669 | 86269669 | − 154.597 | − 122.698 | 474.400 |
| [01] 86269462 | 86269462 | − 156.966 | − 122.625 | 597.600 |
| [02] 78325042 | 78325042 | − 154.085 | − 122.197 | 517.500 |
| [01] 57810164 | 57810164 | − 155.67 | − 121.197 | 408.400 |
| [01] 46189868 | 46189868 | − 149.907 | − 120.952 | 828.600 |