| Compound ID | VLA-UNK-9a7dc93f-7 |
| ΔG / kcal M-1 | −8.51 ± 0.05 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1380 | ADA-UCB-6c2cb422-1_1 |
|
VLA-UNK-9a7dc93f-7_1 |
|
−1.34 ± 0.05 |
|
|
||||
| RUN1387 | ADA-UCB-6c2cb422-1_1 |
|
VLA-UNK-9a7dc93f-7_2 |
|
0.8 ± 0.1 |
|
|
||||