| Compound ID | MAT-POS-be048f2c-5 |
| ΔG / kcal M-1 | −8.8 ± 0.4 |
| pIC50 | 6.4 ± 0.3 |
| ΔG / kcal M-1 | −8.9 ± 0.1 |
| pIC50 | 6.5 ± 0.1 |
| IC50 / µM | 0.316 ± 0.316 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN453 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-be048f2c-5_1 |
|
−1.4 ± 0.3 |
|
|
|
|||
| RUN455 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-be048f2c-5_1 |
|
−1.1 ± 0.4 |
|
|
|
|||
