| Compound ID | ALP-POS-ecbed2ba-10 |
| ΔG / kcal M-1 | −11.1 ± 0.7 |
| pIC50 | 8.1 ± 0.5 |
| 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1714 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-10_2 |
|
−2.4 ± 0.7 |
|
|
|
|||
| RUN1712 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-10_1 |
|
0.0 ± 0.5 |
|
|
|
|||
