| Compound ID | PET-UNK-94036022-14 |
| ΔG / kcal M-1 | −10.9 ± 0.6 |
| pIC50 | 8.0 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1326 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-94036022-14_1 |
|
−2.2 ± 0.7 |
|
|
|
|||
| RUN1325 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-94036022-14_1 |
|
−1.4 ± 0.6 |
|
|
|
|||
| RUN1328 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-94036022-14_2 |
|
2.7 ± 0.5 |
|
|
|
|||
