| Compound ID | PET-UNK-94036022-6 |
| ΔG / kcal M-1 | −9.1 ± 0.6 |
| pIC50 | 6.6 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1356 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-94036022-6_2 |
|
−0.4 ± 0.6 |
|
|
|
|||
| RUN1354 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-94036022-6_1 |
|
3.2 ± 0.6 |
|
|
|
|||
