| Compound ID | DAR-DIA-6a508060-9 |
| ΔG / kcal M-1 | −11.0 ± 0.4 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN350 | PET-UNK-29afea89-2_1 |
|
DAR-DIA-6a508060-9_2 |
|
−4.7 ± 0.4 |
|
|
||||
| RUN348 | PET-UNK-29afea89-2_1 |
|
DAR-DIA-6a508060-9_1 |
|
−1.6 ± 0.5 |
|
|
||||