| Compound ID | PET-UNK-c6bcc80b-12 |
| ΔG / kcal M-1 | −11.3 ± 0.3 |
| pIC50 | 8.2 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN789 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_2 |
|
−4.9 ± 0.5 |
|
|
|
|||
| RUN782 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_2 |
|
−4.4 ± 0.4 |
|
|
|
|||
| RUN786 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_1 |
|
−4.2 ± 0.9 |
|
|
|
|||
| RUN780 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_1 |
|
−3.8 ± 0.8 |
|
|
|
|||
| RUN781 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_1 |
|
−3.3 ± 0.8 |
|
|
|
|||
| RUN787 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_1 |
|
−2.9 ± 0.7 |
|
|
|
|||