| Compound ID | PET-UNK-94036022-2 |
| ΔG / kcal M-1 | −8.2 ± 0.4 |
| pIC50 | 6.0 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1745 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-94036022-2_1 |
|
0.5 ± 0.4 |
|
|
|
|||
| RUN1744 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-94036022-2_2 |
|
1.8 ± 0.5 |
|
|
|
|||
