| Compound ID | VLA-UNK-3a43cd95-3 |
| ΔG / kcal M-1 | −8.93 ± 0.06 |
| pIC50 | 6.50 ± 0.04 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN525 | VLA-UCB-50c39ae8-2_1 |
|
VLA-UNK-3a43cd95-3_1 |
|
0.15 ± 0.05 |
|
|
|
|||
