| Compound ID | EDJ-MED-6b23330e-3 |
| ΔG / kcal M-1 | −8.4 ± 0.4 |
| pIC50 | 6.1 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN634 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-3_2 |
|
−1.8 ± 0.4 |
|
|
|
|||
| RUN629 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-3_1 |
|
−0.3 ± 0.1 |
|
|
|
|||
| RUN633 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-3_1 |
|
−0.3 ± 0.2 |
|
|
|
|||
| RUN628 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-3_1 |
|
−0.0 ± 0.2 |
|
|
|
|||
