| Compound ID | ALP-POS-ecbed2ba-5 |
| ΔG / kcal M-1 | −9.8 ± 0.9 |
| pIC50 | 7.1 ± 0.6 |
| ΔG / kcal M-1 | −8.86 ± 0.03 |
| pIC50 | 6.45 ± 0.02 |
| IC50 / µM | 0.353 ± 0.353 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1775 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-5_2 |
|
−1.1 ± 0.8 |
|
|
|
|||
| RUN1769 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-5_1 |
|
5.0 ± 0.6 |
|
|
|
|||
