| Compound ID | MIK-ENA-edcfce18-1 |
| ΔG / kcal M-1 | −7.6 ± 0.8 |
| pIC50 | 5.5 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1965 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-edcfce18-1_1 |
|
1.3 ± 0.7 |
|
|
|
|||
| RUN1971 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-edcfce18-1_1 |
|
1.5 ± 0.8 |
|
|
|
|||
| RUN1974 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-edcfce18-1_2 |
|
13.1 ± 0.7 |
|
|
|
|||
| RUN1973 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-edcfce18-1_2 |
|
17.2 ± 1.0 |
|
|
|
|||
