| Compound ID | PET-UNK-77d5678a-1 |
| ΔG / kcal M-1 | −9.5 ± 0.5 |
| pIC50 | 6.9 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1335 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-77d5678a-1_2 |
|
−2.5 ± 0.6 |
|
|
|
|||
| RUN1333 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-77d5678a-1_1 |
|
−2.0 ± 0.8 |
|
|
|
|||
| RUN1332 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-77d5678a-1_1 |
|
0.8 ± 0.8 |
|
|
|
|||
