| Compound ID | MIK-ENA-e143773d-1 |
| ΔG / kcal M-1 | −8.6 ± 0.9 |
| pIC50 | 6.2 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN880 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-e143773d-1_2 |
|
−3.6 ± 0.9 |
|
|
|
|||
| RUN882 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-e143773d-1_2 |
|
−1.4 ± 0.9 |
|
|
|
|||
| RUN878 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-e143773d-1_1 |
|
−0.1 ± 0.8 |
|
|
|
|||
| RUN881 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-e143773d-1_1 |
|
1.5 ± 1.0 |
|
|
|
|||
