| Compound ID | ALP-POS-ecbed2ba-10 |
| ΔG / kcal M-1 | −4.5 ± 0.5 |
| pIC50 | 3.3 ± 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN738 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-10_1 |
|
4.2 ± 0.5 |
|
|
|
|||
| RUN740 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-10_2 |
|
6.2 ± 0.8 |
|
|
|
|||
