| Compound ID | PET-UNK-c6bcc80b-5 |
| ΔG / kcal M-1 | −10.5 ± 0.4 |
| pIC50 | 7.6 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN777 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-5_2 |
|
−4.8 ± 0.4 |
|
|
|
|||
| RUN779 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-5_1 |
|
−3.7 ± 0.2 |
|
|
|
|||
| RUN778 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-5_2 |
|
−3.5 ± 0.6 |
|
|
|
|||
| RUN775 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-5_1 |
|
−3.3 ± 0.2 |
|
|
|
|||
| RUN776 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-5_1 |
|
−3.0 ± 0.2 |
|
|
|
|||
| RUN774 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-5_1 |
|
−2.4 ± 0.3 |
|
|
|
|||