| Compound ID | PET-UNK-c6bcc80b-11 |
| ΔG / kcal M-1 | −7.9 ± 0.9 |
| pIC50 | 5.7 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN978 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-11_1 |
|
−5.5 ± 1.0 |
|
|
|
|||
| RUN979 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-11_1 |
|
−0.3 ± 0.9 |
|
|
|
|||
