| Compound ID | PET-UNK-94036022-7 |
| ΔG / kcal M-1 | −11.0 ± 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1324 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-94036022-7_1 |
|
−4.1 ± 0.7 |
|
|
|
|||
| RUN1323 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-94036022-7_1 |
|
−1.5 ± 0.6 |
|
|
|
|||
| RUN1322 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-94036022-7_2 |
|
2.0 ± 0.5 |
|
|
|
|||
