| Compound ID | EDJ-MED-f3cfbbb5-1 |
| ΔG / kcal M-1 | −3.59 ± 0.07 |
| pIC50 | 2.62 ± 0.05 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN499 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-f3cfbbb5-1_2 |
|
5.36 ± 0.09 |
|
|
|
|||
| RUN498 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-f3cfbbb5-1_1 |
|
5.63 ± 0.08 |
|
|
|
|||
