Table 4.
Absolute protein-ligand binding free-energy perturbation calculations
| ChEMBL ID | ΔG / kcal ⋅ mol−1 | pEC50 |
|---|---|---|
| Compound 1 | -20.1 | 5.83 |
| Compound 2 | -19.7 | 5.64 |
| ChEMBL391987 | -22.3 | 6.94 |
| ChEMBL241299 | -18.4 | 6.51 |
| ChEMBL213355 | -19.1 | 6.82 |
| ChEMBL212591 | -19.7 | 6.64 |
The numbers represent the calculated absolute protein-ligand binding free-energy perturbation (ABFEP, ΔG) for compounds 1 and 2, and ligands from the ChEMBL database with known sub-micromolar PPARγ activity (database entries ChEMBL391987, ChEMBL241299, ChEMBL213355, ChEMBL212591). The ABFEP calculations were executed with default parameters over a simulation period of 5 ns. (see Methods).