| Compound ID | MAT-POS-be048f2c-7 |
| ΔG / kcal M-1 | −11.3 ± 0.2 |
| pIC50 | 8.2 ± 0.1 |
| ΔG / kcal M-1 | −9.32 ± 0.01 |
| pIC50 | 6.788 ± 0.009 |
| IC50 / µM | 0.163 ± 0.163 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN578 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-be048f2c-7_1 |
|
−2.3 ± 0.2 |
|
|
|
|||
