| Compound ID | PET-UNK-94036022-14 |
| ΔG / kcal M-1 | −6.5 ± 0.4 |
| pIC50 | 4.7 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1158 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-94036022-14_1 |
|
2.2 ± 0.4 |
|
|
|
|||
| RUN1160 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-94036022-14_2 |
|
4.2 ± 0.3 |
|
|
|
|||
