| Compound ID | PET-UNK-37c7074c-4 |
| ΔG / kcal M-1 | −12.7 ± 0.2 |
| pIC50 | 9.2 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN298 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-37c7074c-4_1 |
|
−7.5 ± 0.2 |
|
|
|
|||
| RUN297 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-37c7074c-4_1 |
|
−5.0 ± 0.2 |
|
|
|
|||
