| Compound ID | MAT-POS-853c0ffa-16 |
| ΔG / kcal M-1 | −8.7 ± 0.1 |
| pIC50 | 6.35 ± 0.10 |
| ΔG / kcal M-1 | −8.8 ± 0.1 |
| pIC50 | 6.4 ± 0.1 |
| IC50 / µM | 0.398 ± 0.398 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1996 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-16_1 |
|
4.3 ± 1.0 |
|
|
|
|||
