| Compound ID | EDG-MED-b1ef7fe3-1 |
| ΔG / kcal M-1 | −7.3 ± 0.2 |
| pIC50 | 5.3 ± 0.1 |
| ΔG / kcal M-1 | −9.40 ± 0.03 |
| pIC50 | 6.84 ± 0.02 |
| IC50 / µM | 0.143 ± 0.143 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN620 | VLA-UCB-50c39ae8-2_1 |
|
EDG-MED-b1ef7fe3-1_1 |
|
1.8 ± 0.2 |
|
|
|
|||
