| Compound ID | DAR-DIA-0f7b7cd9-9 |
| ΔG / kcal M-1 | −12.3 ± 0.4 |
| pIC50 | 8.9 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN9 | MAT-POS-c7726e07-5_1 |
|
DAR-DIA-0f7b7cd9-9_1 |
|
−4.6 ± 0.4 |
|
|
|
|||
| RUN11 | MAT-POS-c7726e07-5_1 |
|
DAR-DIA-0f7b7cd9-9_1 |
|
−4.6 ± 0.4 |
|
|
|
|||
