| Compound ID | ALP-POS-ecbed2ba-11 |
| ΔG / kcal M-1 | −4.6 ± 0.6 |
| pIC50 | 3.4 ± 0.4 |
| ΔG / kcal M-1 | −8.88 ± 0.04 |
| pIC50 | 6.47 ± 0.03 |
| IC50 / µM | 0.338 ± 0.338 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN381 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-11_1 |
|
4.2 ± 0.7 |
|
|
|
|||
| RUN388 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-11_2 |
|
5.1 ± 0.6 |
|
|
|
|||
