| Compound ID | EDJ-MED-6b23330e-3 |
| ΔG / kcal M-1 | −8.9 ± 0.1 |
| pIC50 | 6.50 ± 0.10 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1716 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-3_1 |
|
0.2 ± 0.2 |
|
|
|
|||
| RUN1717 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-3_1 |
|
0.3 ± 0.2 |
|
|
|
|||
| RUN1721 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-3_1 |
|
0.5 ± 0.1 |
|
|
|
|||
| RUN1722 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-3_2 |
|
2.1 ± 0.6 |
|
|
|
|||
