| Compound ID | EDJ-MED-f3cfbbb5-1 |
| ΔG / kcal M-1 | −3.65 ± 0.06 |
| pIC50 | 2.66 ± 0.04 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN12 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-f3cfbbb5-1_2 |
|
5.33 ± 0.07 |
|
|
|
|||
| RUN11 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-f3cfbbb5-1_1 |
|
5.53 ± 0.07 |
|
|
|
|||
