| Compound ID | EDJ-MED-6b23330e-5 |
| ΔG / kcal M-1 | −11.1 ± 0.4 |
| pIC50 | 8.1 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1588 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-5_2 |
|
−2.5 ± 0.4 |
|
|
|
|||
| RUN1585 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-5_1 |
|
−2.2 ± 0.8 |
|
|
|
|||
| RUN1584 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-5_1 |
|
−1.3 ± 0.6 |
|
|
|
|||
| RUN1587 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-5_1 |
|
−0.1 ± 0.5 |
|
|
|
|||
