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Delta G values of compounds, GTX and cantharidin against the HaGST 3D model. A ChemScore function was applied to measure affinity data by ranking according to ChemScore delta value.
| Molecule | Score | DG | S (hbond) | S (lipo) | H (rot) | DE (clash) | DE (int) |
|---|---|---|---|---|---|---|---|
| GTX | 16.76 | −19.65 | 3.87 | 142.65 | 6.04 | 0.10 | 2.79 |
| Cantharidin | 21.58 | −21.86 | 1.80 | 88.77 | 0.00 | 0.28 | 0.00 |
