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Dock score, phase screen score, and free binding energy of the designed compounds based on fragment design.
| Codes | Structures | Docking scores | MMGBSA dG bind(kcal/mol) | Phase screenscores |
|---|---|---|---|---|
| H1 |  |
5.182 | -48.10 | 1.528816 |
| H1a |  |
-6.137 | -48.95 | 1.528816 |
| H1b |  |
-5.659 | -25.84 | 1.528816 |
| H1c |  |
-5.458 | -38.87 | 1.528816 |
| H1d |  |
-4.951 | -44.12 | 1.528816 |
| H1e |  |
-4.678 | -45.09 | 1.528816 |
MMGBSA, The free binding energy of association of hits and protein.
