Table 7.
VEGFR-3: Molecular Docking of Top 10 compounds obtained from Machine Learning.
| Name | Ligand | MolDockScore(KJ/mol) | Re-rank Score(KJ/mol) | MW |
|---|---|---|---|---|
| [00] 68155180 | 68155180 | − 198.138 | − 151.12 | 596.100 |
| [00] 9941095 | 9941095 | − 181.263 | − 148.112 | 925.500 |
| [00] 91798457 | 91798457 | − 279.923 | − 146.013 | 1868.900 |
| [02] 11679357 | 11679357 | − 278.288 | − 143.102 | 753.300 |
| [00] 208909 | 208909 | − 241.055 | − 142.001 | 915.400 |
| [00] 16219404 | 16219404 | − 189.778 | − 141.500 | 671.000 |
| [01] 139061731 | 139061731 | − 99.451 | − 140.911 | 925.500 |
| [00] 11181296 | 11181296 | − 112.116 | − 138.186 | 473.900 |
| [01] 5329480 | 5329480 | − 218.191 | − 136.109 | 598.100 |
| [00] 118753054 | 118753054 | − 171.121 | − 132.876 | 597.100 |