| Compound ID | EDJ-MED-6b23330e-6 |
| ΔG / kcal M-1 | −11.0 ± 0.3 |
| pIC50 | 8.0 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1592 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-6_1 |
|
−2.8 ± 0.7 |
|
|
|
|||
| RUN1589 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-6_1 |
|
−2.5 ± 0.7 |
|
|
|
|||
| RUN1591 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-6_2 |
|
−2.2 ± 0.3 |
|
|
|
|||
| RUN1590 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-6_1 |
|
−1.1 ± 0.6 |
|
|
|
|||
