| Compound ID | PET-UNK-94036022-12 |
| ΔG / kcal M-1 | −9.5 ± 0.2 |
| pIC50 | 6.9 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN775 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-94036022-12_1 |
|
−0.5 ± 0.2 |
|
|
|
|||
| RUN777 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-94036022-12_2 |
|
−0.4 ± 0.4 |
|
|
|
|||
