| Compound ID | ALP-POS-ecbed2ba-9 |
| ΔG / kcal M-1 | −6.4 ± 0.5 |
| pIC50 | 4.7 ± 0.4 |
| ΔG / kcal M-1 | −9.26 ± 0.01 |
| pIC50 | 6.742 ± 0.008 |
| IC50 / µM | 0.181 ± 0.181 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN239 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-9_2 |
|
2.4 ± 0.6 |
|
|
|
|||
| RUN248 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-9_1 |
|
3.1 ± 0.5 |
|
|
|
|||
