| Compound ID | ALP-POS-ecbed2ba-1 |
| ΔG / kcal M-1 | −7.7 ± 0.5 |
| pIC50 | 5.6 ± 0.4 |
| ΔG / kcal M-1 | −9.39 ± 0.01 |
| pIC50 | 6.842 ± 0.010 |
| IC50 / µM | 0.144 ± 0.144 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN847 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-1_2 |
|
1.0 ± 0.5 |
|
|
|
|||
| RUN842 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-1_1 |
|
4.3 ± 0.5 |
|
|
|
|||
