| Compound ID | PET-UNK-c6bcc80b-12 |
| ΔG / kcal M-1 | −10.7 ± 0.3 |
| pIC50 | 7.8 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1867 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_1 |
|
−3.7 ± 0.7 |
|
|
|
|||
| RUN1868 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_1 |
|
−3.5 ± 0.7 |
|
|
|
|||
| RUN1876 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_2 |
|
−2.6 ± 0.4 |
|
|
|
|||
| RUN1870 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_2 |
|
−1.6 ± 0.3 |
|
|
|
|||
| RUN1872 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_1 |
|
−1.4 ± 0.8 |
|
|
|
|||
| RUN1865 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_1 |
|
−0.9 ± 0.6 |
|
|
|
|||