| Compound ID | PET-UNK-aa57768f-2 |
| ΔG / kcal M-1 | −11.9 ± 0.3 |
| pIC50 | 8.6 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN34 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-aa57768f-2_1 |
|
−4.5 ± 0.3 |
|
|
|
|||
| RUN37 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-aa57768f-2_1 |
|
−4.2 ± 0.3 |
|
|
|
|||
