| Compound ID | MAT-POS-853c0ffa-1 |
| ΔG / kcal M-1 | −8.2 ± 0.1 |
| pIC50 | 5.99 ± 0.09 |
| ΔG / kcal M-1 | −8.0 ± 0.1 |
| pIC50 | 5.8 ± 0.1 |
| IC50 / µM | 1.585 ± 1.585 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN178 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-1_1 |
|
−1.8 ± 0.3 |
|
|
|
|||
