| Compound ID | EDJ-MED-e78d5f1a-1 |
| ΔG / kcal M-1 | −6.9 ± 0.1 |
| pIC50 | 5.06 ± 0.08 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1475 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-e78d5f1a-1_2 |
|
1.8 ± 0.1 |
|
|
|
|||
| RUN1476 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-e78d5f1a-1_1 |
|
2.7 ± 0.1 |
|
|
|
|||
