| Compound ID | PET-UNK-94036022-2 |
| ΔG / kcal M-1 | −9.6 ± 0.7 |
| pIC50 | 7.0 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN461 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-94036022-2_1 |
|
−4.7 ± 0.8 |
|
|
|
|||
| RUN460 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-94036022-2_1 |
|
−1.9 ± 0.7 |
|
|
|
|||
