| Compound ID | DAR-DIA-23e5a6a0-3 |
| ΔG / kcal M-1 | −10.6 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN405 | PET-UNK-29afea89-2_1 |
|
DAR-DIA-23e5a6a0-3_1 |
|
−4.2 ± 0.2 |
|
|
||||
| RUN406 | PET-UNK-29afea89-2_1 |
|
DAR-DIA-23e5a6a0-3_2 |
|
−2.0 ± 0.2 |
|
|
||||