| Compound ID | PET-UNK-8df914d1-2 |
| ΔG / kcal M-1 | −6.89 ± 0.10 |
| IC50 / µM | TBD |
| pIC50 | 5.0950711455967 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN212 | ADA-UCB-6c2cb422-1_1 |
|
PET-UNK-8df914d1-2_1 |
|
3.7 ± 0.3 |
|
|
||||