| Compound ID | PET-UNK-94036022-11 |
| ΔG / kcal M-1 | −7.5 ± 0.2 |
| pIC50 | 5.4 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1325 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-94036022-11_1 |
|
1.2 ± 0.3 |
|
|
|
|||
| RUN1315 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-94036022-11_2 |
|
2.6 ± 0.4 |
|
|
|
|||
