| Compound ID | EDJ-MED-e78d5f1a-1 |
| ΔG / kcal M-1 | −3.93 ± 0.08 |
| pIC50 | 2.87 ± 0.06 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN502 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-e78d5f1a-1_1 |
|
4.96 ± 0.10 |
|
|
|
|||
| RUN501 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-e78d5f1a-1_2 |
|
5.40 ± 0.08 |
|
|
|
|||
