| Compound ID | PET-UNK-94036022-6 |
| ΔG / kcal M-1 | −7.1 ± 0.5 |
| pIC50 | 5.2 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1841 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-94036022-6_1 |
|
1.7 ± 0.6 |
|
|
|
|||
| RUN1843 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-94036022-6_2 |
|
2.4 ± 0.6 |
|
|
|
|||
