| Compound ID | ALP-POS-ecbed2ba-7 |
| ΔG / kcal M-1 | −5.9 ± 0.2 |
| pIC50 | 4.3 ± 0.1 |
| ΔG / kcal M-1 | −9.79 ± 0.01 |
| pIC50 | 7.135 ± 0.008 |
| IC50 / µM | 0.073 ± 0.073 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN626 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-7_2 |
|
2.8 ± 0.2 |
|
|
|
|||
| RUN635 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-7_1 |
|
5.6 ± 0.2 |
|
|
|
|||
