| Compound ID | EDJ-MED-a6bab6fb-1 |
| ΔG / kcal M-1 | −7.78 ± 0.08 |
| pIC50 | 5.67 ± 0.05 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN990 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-a6bab6fb-1_1 |
|
1.20 ± 0.10 |
|
|
|
|||
| RUN979 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-a6bab6fb-1_2 |
|
1.39 ± 0.09 |
|
|
|
|||
