| Compound ID | EDJ-MED-e78d5f1a-1 |
| ΔG / kcal M-1 | −3.80 ± 0.07 |
| pIC50 | 2.77 ± 0.05 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN14 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-e78d5f1a-1_2 |
|
5.15 ± 0.08 |
|
|
|
|||
| RUN15 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-e78d5f1a-1_1 |
|
5.43 ± 0.07 |
|
|
|
|||
