| Compound ID | PET-UNK-94036022-4 |
| ΔG / kcal M-1 | −9.9 ± 0.2 |
| pIC50 | 7.2 ± 0.1 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN336 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-94036022-4_1 |
|
−1.0 ± 0.2 |
|
|
|
|||
| RUN349 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-94036022-4_2 |
|
−0.5 ± 0.3 |
|
|
|
|||
