| Compound ID | PET-UNK-94036022-9 |
| ΔG / kcal M-1 | −6.5 ± 0.9 |
| pIC50 | 4.7 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN462 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-94036022-9_1 |
|
0.4 ± 0.9 |
|
|
|
|||
| RUN464 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-94036022-9_1 |
|
1.2 ± 0.9 |
|
|
|
|||
