| Compound ID | VLA-UNK-f2612802-1 |
| ΔG / kcal M-1 | −7.0 ± 0.4 |
| pIC50 | 5.1 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN948 | VLA-UCB-50c39ae8-2_1 |
|
VLA-UNK-f2612802-1_1 |
|
1.7 ± 0.4 |
|
|
|
|||
| RUN942 | VLA-UCB-50c39ae8-2_1 |
|
VLA-UNK-f2612802-1_2 |
|
4.8 ± 0.4 |
|
|
|
|||
