| Compound ID | MAT-POS-1bed62cf-2 |
| ΔG / kcal M-1 | −9.9 ± 0.1 |
| pIC50 | 7.24 ± 0.07 |
| ΔG / kcal M-1 | −9.04 ± 0.02 |
| pIC50 | 6.59 ± 0.02 |
| IC50 / µM | 0.260 ± 0.260 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN135 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-1bed62cf-2_1 |
|
−0.87 ± 0.09 |
|
|
|
|||
