| Compound ID | PET-UNK-94036022-3 |
| ΔG / kcal M-1 | −10.6 ± 0.8 |
| pIC50 | 7.7 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN336 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-94036022-3_1 |
|
−6.7 ± 1.0 |
|
|
|
|||
| RUN332 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-94036022-3_1 |
|
−2.9 ± 0.8 |
|
|
|
|||
