| Compound ID | EDJ-MED-a6bab6fb-1 |
| ΔG / kcal M-1 | −6.5 ± 0.1 |
| pIC50 | 4.74 ± 0.09 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1466 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-a6bab6fb-1_2 |
|
2.3 ± 0.1 |
|
|
|
|||
| RUN1477 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-a6bab6fb-1_1 |
|
3.0 ± 0.1 |
|
|
|
|||
