| Compound ID | EDJ-MED-b6c6ee2b-3 |
| ΔG / kcal M-1 | −6.4 ± 0.4 |
| pIC50 | 4.7 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN372 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-b6c6ee2b-3_1 |
|
2.3 ± 0.5 |
|
|
|
|||
| RUN377 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-b6c6ee2b-3_2 |
|
3.6 ± 0.4 |
|
|
|
|||
