| Compound ID | EDJ-MED-9f4ac58c-6 |
| ΔG / kcal M-1 | −8.7 ± 0.6 |
| pIC50 | 6.3 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1649 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-9f4ac58c-6_1 |
|
0.0 ± 0.6 |
|
|
|
|||
| RUN1647 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-9f4ac58c-6_1 |
|
0.8 ± 0.6 |
|
|
|
|||
