| Compound ID | LUO-POS-868e8996-7 |
| ΔG / kcal M-1 | −5.9 ± 0.1 |
| pIC50 | 4.29 ± 0.10 |
| ΔG / kcal M-1 | −5.6 ± 0.1 |
| pIC50 | 4.1 ± 0.1 |
| IC50 / µM | 79.433 ± 79.433 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN172 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-868e8996-7_1 |
|
−1.2 ± 0.5 |
|
|
|
|||
