| Compound ID | PET-UNK-94036022-7 |
| ΔG / kcal M-1 | −8.4 ± 0.3 |
| pIC50 | 6.1 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN237 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-94036022-7_2 |
|
−2.4 ± 0.3 |
|
|
|
|||
| RUN231 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-94036022-7_1 |
|
−1.3 ± 0.4 |
|
|
|
|||
| RUN236 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-94036022-7_1 |
|
−0.5 ± 0.4 |
|
|
|
|||
