| Compound ID | PET-UNK-a692de38-1 |
| ΔG / kcal M-1 | −10.5 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN345 | ADA-UCB-6c2cb422-1_1 |
|
PET-UNK-a692de38-1_1 |
|
−3.1 ± 0.2 |
|
|
||||