| Compound ID | VLA-UNK-56836b69-3 |
| ΔG / kcal M-1 | −7.5 ± 0.1 |
| pIC50 | 5.43 ± 0.08 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN24 | VLA-UCB-50c39ae8-2_1 |
|
VLA-UNK-56836b69-3_1 |
|
1.6 ± 0.1 |
|
|
|
|||
