| Compound ID | PET-UNK-6af7266d-2 |
| ΔG / kcal M-1 | −9.67 ± 0.10 |
| pIC50 | 7.04 ± 0.07 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN500 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-6af7266d-2_1 |
|
−0.59 ± 0.09 |
|
|
|
|||
