| Compound ID | MIK-ENA-2c0ad173-1 |
| ΔG / kcal M-1 | −5.6 ± 0.8 |
| pIC50 | 4.1 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN820 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-2c0ad173-1_1 |
|
−0.9 ± 0.7 |
|
|
|
|||
| RUN823 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-2c0ad173-1_2 |
|
1.0 ± 0.7 |
|
|
|
|||
| RUN824 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-2c0ad173-1_2 |
|
1.6 ± 0.8 |
|
|
|
|||
| RUN822 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-2c0ad173-1_1 |
|
4.9 ± 0.9 |
|
|
|
|||
