| Compound ID | EDJ-MED-b6c6ee2b-4 |
| ΔG / kcal M-1 | −8.4 ± 0.5 |
| pIC50 | 6.1 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1790 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-b6c6ee2b-4_1 |
|
0.3 ± 0.5 |
|
|
|
|||
| RUN1796 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-b6c6ee2b-4_2 |
|
2.0 ± 0.5 |
|
|
|
|||
