| Compound ID | MIK-ENA-623fe2a6-1 |
| ΔG / kcal M-1 | −9.6 ± 0.9 |
| pIC50 | 7.0 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN817 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-623fe2a6-1_1 |
|
−9.0 ± 0.8 |
|
|
|
|||
| RUN818 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-623fe2a6-1_1 |
|
−2.4 ± 0.8 |
|
|
|
|||
| RUN819 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-623fe2a6-1_2 |
|
2.8 ± 0.9 |
|
|
|
|||
| RUN821 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-623fe2a6-1_2 |
|
5.1 ± 0.9 |
|
|
|
|||
