| Compound ID | VLA-UNK-61877630-3 |
| ΔG / kcal M-1 | −9.1 ± 0.1 |
| pIC50 | 6.66 ± 0.10 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN587 | VLA-UCB-50c39ae8-2_1 |
|
VLA-UNK-61877630-3_1 |
|
−0.5 ± 0.1 |
|
|
|
|||
| RUN574 | VLA-UCB-50c39ae8-2_1 |
|
VLA-UNK-61877630-3_2 |
|
2.7 ± 0.2 |
|
|
|
|||
