| Compound ID | PET-UNK-10339a1d-1 |
| ΔG / kcal M-1 | −8.3 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1523 | ADA-UCB-6c2cb422-1_1 |
|
PET-UNK-10339a1d-1_1 |
|
−1.2 ± 0.2 |
|
|
||||
| RUN1524 | ADA-UCB-6c2cb422-1_1 |
|
PET-UNK-10339a1d-1_2 |
|
0.6 ± 0.2 |
|
|
||||