| Compound ID | EDJ-MED-6b23330e-6 |
| ΔG / kcal M-1 | −9.9 ± 0.3 |
| pIC50 | 7.2 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN503 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-6_1 |
|
−3.8 ± 0.6 |
|
|
|
|||
| RUN505 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-6_2 |
|
−3.0 ± 0.3 |
|
|
|
|||
| RUN502 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-6_1 |
|
−2.2 ± 0.7 |
|
|
|
|||
| RUN504 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-6_1 |
|
−1.8 ± 0.7 |
|
|
|
|||
