| Compound ID | EDJ-MED-6b23330e-4 |
| ΔG / kcal M-1 | −9.1 ± 0.5 |
| pIC50 | 6.6 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1583 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-4_1 |
|
−1.1 ± 0.7 |
|
|
|
|||
| RUN1581 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-4_1 |
|
−0.3 ± 0.5 |
|
|
|
|||
| RUN1582 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-4_2 |
|
0.1 ± 0.4 |
|
|
|
|||
| RUN1586 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-4_1 |
|
0.6 ± 0.9 |
|
|
|
|||
