| Compound ID | PET-UNK-c6bcc80b-11 |
| ΔG / kcal M-1 | 6.9 ± 1.0 |
| pIC50 | −5.0 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2067 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-11_1 |
|
16.0 ± 1.0 |
|
|
|
|||
| RUN2066 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-11_1 |
|
16.4 ± 1.0 |
|
|
|
|||
