| Compound ID | PET-UNK-77d5678a-3 |
| ΔG / kcal M-1 | −8.8 ± 0.1 |
| pIC50 | 6.40 ± 0.08 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN804 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-77d5678a-3_1 |
|
0.29 ± 0.10 |
|
|
|
|||
