| Compound ID | MAT-POS-be048f2c-5 |
| ΔG / kcal M-1 | −11.6 ± 0.2 |
| pIC50 | 8.5 ± 0.1 |
| ΔG / kcal M-1 | −8.96 ± 0.02 |
| pIC50 | 6.53 ± 0.01 |
| IC50 / µM | 0.297 ± 0.297 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN887 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-be048f2c-5_1 |
|
−2.6 ± 0.2 |
|
|
|
|||
