| Compound ID | LUO-POS-868e8996-8 |
| ΔG / kcal M-1 | −9.4 ± 0.1 |
| pIC50 | 6.82 ± 0.09 |
| ΔG / kcal M-1 | −9.5 ± 0.1 |
| pIC50 | 6.9 ± 0.1 |
| IC50 / µM | 0.126 ± 0.126 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN174 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-868e8996-8_1 |
|
−0.9 ± 0.3 |
|
|
|
|||
