| Compound ID | EDJ-MED-6b23330e-7 |
| ΔG / kcal M-1 | −9.0 ± 0.2 |
| pIC50 | 6.6 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1598 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-7_1 |
|
0.0 ± 0.3 |
|
|
|
|||
| RUN1596 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-7_1 |
|
0.4 ± 0.3 |
|
|
|
|||
| RUN1595 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-7_1 |
|
0.4 ± 0.3 |
|
|
|
|||
| RUN1594 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-7_2 |
|
0.9 ± 0.4 |
|
|
|
|||
