| Compound ID | DAR-DIA-ecdbc7dd-2 |
| ΔG / kcal M-1 | −9.9 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2877 | PET-UNK-29afea89-2_1 |
|
DAR-DIA-ecdbc7dd-2_1 |
|
−3.6 ± 0.2 |
|
|
||||
| RUN2878 | PET-UNK-29afea89-2_1 |
|
DAR-DIA-ecdbc7dd-2_2 |
|
1.1 ± 0.2 |
|
|
||||