| Compound ID | EDG-MED-b1ef7fe3-4 |
| ΔG / kcal M-1 | −6.6 ± 0.2 |
| pIC50 | 4.8 ± 0.2 |
| ΔG / kcal M-1 | −8.71 ± 0.02 |
| pIC50 | 6.35 ± 0.01 |
| IC50 / µM | 0.449 ± 0.449 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN140 | VLA-UCB-50c39ae8-2_1 |
|
EDG-MED-b1ef7fe3-4_1 |
|
2.5 ± 0.2 |
|
|
|
|||
