| Compound ID | MIK-ENA-be04d1d4-1 |
| ΔG / kcal M-1 | −7.2 ± 0.9 |
| pIC50 | 5.2 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN875 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-be04d1d4-1_1 |
|
−1.6 ± 0.7 |
|
|
|
|||
| RUN873 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-be04d1d4-1_1 |
|
0.0 ± 0.9 |
|
|
|
|||
| RUN877 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-be04d1d4-1_2 |
|
1.8 ± 0.9 |
|
|
|
|||
| RUN879 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-be04d1d4-1_2 |
|
3.6 ± 0.8 |
|
|
|
|||
