| Compound ID | PET-UNK-7e9559de-4 |
| ΔG / kcal M-1 | −6.9 ± 0.1 |
| pIC50 | 5.0 ± 0.1 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN603 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-7e9559de-4_2 |
|
1.8 ± 0.2 |
|
|
|
|||
| RUN601 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-7e9559de-4_1 |
|
3.2 ± 0.2 |
|
|
|
|||
