| Compound ID | ALP-POS-ecbed2ba-10 |
| ΔG / kcal M-1 | −7.0 ± 0.6 |
| pIC50 | 5.1 ± 0.4 |
| ΔG / kcal M-1 | −9.13 ± 0.01 |
| pIC50 | 6.65 ± 0.01 |
| IC50 / µM | 0.224 ± 0.224 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1225 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-10_1 |
|
1.6 ± 0.6 |
|
|
|
|||
| RUN1227 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-10_2 |
|
9.2 ± 1.0 |
|
|
|
|||
