| Compound ID | PET-UNK-14142a25-10 |
| ΔG / kcal M-1 | −7.8 ± 0.3 |
| pIC50 | 5.7 ± 0.2 |
| ΔG / kcal M-1 | −9.6 ± 0.1 |
| pIC50 | 7.0 ± 0.1 |
| IC50 / µM | 0.100 ± 0.100 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN91 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-14142a25-10_1 |
|
−0.9 ± 0.3 |
|
|
|
|||
| RUN90 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-14142a25-10_1 |
|
−0.1 ± 0.3 |
|
|
|
|||
