| Compound ID | PET-UNK-c6bcc80b-13 |
| ΔG / kcal M-1 | −11.5 ± 0.5 |
| pIC50 | 8.4 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1964 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-13_1 |
|
−2.5 ± 0.5 |
|
|
|
|||
| RUN1959 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-13_1 |
|
−2.0 ± 0.4 |
|
|
|
|||
