| Compound ID | PET-UNK-aa57768f-2 |
| ΔG / kcal M-1 | −8.33 ± 0.09 |
| pIC50 | 6.07 ± 0.06 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN40 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-aa57768f-2_1 |
|
0.74 ± 0.08 |
|
|
|
|||
