| Compound ID | PET-UNK-431b3bfb-1 |
| ΔG / kcal M-1 | −13.9 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN174 | MAT-POS-b3e365b9-1_1 |
|
PET-UNK-431b3bfb-1_1 |
|
−5.1 ± 0.2 |
|
|
||||