| Compound ID | EDG-MED-b1ef7fe3-3 |
| ΔG / kcal M-1 | −9.6 ± 0.2 |
| pIC50 | 7.0 ± 0.1 |
| ΔG / kcal M-1 | −8.74 ± 0.04 |
| pIC50 | 6.37 ± 0.03 |
| IC50 / µM | 0.426 ± 0.426 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1608 | VLA-UCB-50c39ae8-2_1 |
|
EDG-MED-b1ef7fe3-3_1 |
|
−0.6 ± 0.2 |
|
|
|
|||
