| Compound ID | PET-UNK-7e9559de-1 |
| ΔG / kcal M-1 | −10.1 ± 0.4 |
| pIC50 | 7.4 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN100 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-7e9559de-1_2 |
|
−4.2 ± 0.5 |
|
|
|
|||
| RUN102 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-7e9559de-1_1 |
|
−2.5 ± 0.3 |
|
|
|
|||
| RUN101 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-7e9559de-1_1 |
|
−2.5 ± 0.4 |
|
|
|
|||
| RUN99 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-7e9559de-1_1 |
|
−1.3 ± 0.3 |
|
|
|
|||
