| Compound ID | PET-UNK-77d5678a-4 |
| ΔG / kcal M-1 | −9.4 ± 0.2 |
| pIC50 | 6.8 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN253 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-77d5678a-4_2 |
|
−3.8 ± 0.5 |
|
|
|
|||
| RUN252 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-77d5678a-4_1 |
|
−1.7 ± 0.3 |
|
|
|
|||
| RUN249 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-77d5678a-4_1 |
|
−1.4 ± 0.2 |
|
|
|
|||
