| Compound ID | MAT-POS-be048f2c-7 |
| ΔG / kcal M-1 | −8.1 ± 0.5 |
| pIC50 | 5.9 ± 0.3 |
| 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN586 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-be048f2c-7_1 |
|
−0.9 ± 0.4 |
|
|
|
|||
| RUN590 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-be048f2c-7_1 |
|
−0.4 ± 0.5 |
|
|
|
|||
