| Compound ID | MAT-POS-94643566-1 |
| ΔG / kcal M-1 | −8.5 ± 0.1 |
| pIC50 | 6.19 ± 0.08 |
| ΔG / kcal M-1 | −8.6 ± 0.1 |
| pIC50 | 6.3 ± 0.1 |
| IC50 / µM | 0.501 ± 0.501 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN10 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-94643566-1_1 |
|
−0.5 ± 0.2 |
|
|
|
|||
