| Compound ID | MAT-POS-853c0ffa-22 |
| ΔG / kcal M-1 | −9.3 ± 0.1 |
| pIC50 | 6.75 ± 0.10 |
| ΔG / kcal M-1 | −9.3 ± 0.1 |
| pIC50 | 6.8 ± 0.1 |
| IC50 / µM | 0.158 ± 0.158 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN834 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-22_1 |
|
0.8 ± 0.8 |
|
|
|
|||
