| Compound ID | MAT-POS-853c0ffa-15 |
| ΔG / kcal M-1 | −9.7 ± 0.1 |
| pIC50 | 7.06 ± 0.10 |
| ΔG / kcal M-1 | −9.6 ± 0.1 |
| pIC50 | 7.0 ± 0.1 |
| IC50 / µM | 0.100 ± 0.100 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1991 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-15_1 |
|
−3.6 ± 0.9 |
|
|
|
|||
