| Compound ID | MIK-ENA-99706bb8-1 |
| ΔG / kcal M-1 | −10.7 ± 0.8 |
| pIC50 | 7.8 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN807 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-99706bb8-1_1 |
|
−5.5 ± 0.8 |
|
|
|
|||
| RUN806 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-99706bb8-1_1 |
|
−3.5 ± 0.8 |
|
|
|
|||
| RUN810 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-99706bb8-1_2 |
|
−2.5 ± 0.8 |
|
|
|
|||
| RUN812 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-99706bb8-1_2 |
|
−0.0 ± 0.8 |
|
|
|
|||
