| Compound ID | EDJ-MED-6b23330e-7 |
| ΔG / kcal M-1 | −9.9 ± 0.4 |
| pIC50 | 7.2 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN506 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-7_1 |
|
−4.2 ± 0.6 |
|
|
|
|||
| RUN508 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-7_1 |
|
−2.6 ± 0.5 |
|
|
|
|||
| RUN507 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-7_2 |
|
−2.5 ± 0.4 |
|
|
|
|||
| RUN509 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-7_1 |
|
−2.2 ± 0.7 |
|
|
|
|||
