| Compound ID | PET-UNK-7e9559de-4 |
| ΔG / kcal M-1 | −9.9 ± 0.3 |
| pIC50 | 7.2 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1192 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-7e9559de-4_1 |
|
−1.5 ± 0.3 |
|
|
|
|||
| RUN1189 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-7e9559de-4_1 |
|
−1.4 ± 0.3 |
|
|
|
|||
| RUN1193 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-7e9559de-4_2 |
|
−0.6 ± 0.5 |
|
|
|
|||
| RUN1191 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-7e9559de-4_1 |
|
−0.3 ± 0.3 |
|
|
|
|||
