| Compound ID | ALP-POS-ecbed2ba-18 |
| ΔG / kcal M-1 | −10.3 ± 0.2 |
| pIC50 | 7.5 ± 0.2 |
| ΔG / kcal M-1 | −8.58 ± 0.02 |
| pIC50 | 6.25 ± 0.01 |
| IC50 / µM | 0.563 ± 0.563 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN786 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-18_1 |
|
−1.2 ± 0.2 |
|
|
|
|||
