| Compound ID | ALP-POS-ecbed2ba-4 |
| ΔG / kcal M-1 | −8.2 ± 0.4 |
| pIC50 | 6.0 ± 0.3 |
| ΔG / kcal M-1 | −9.50 ± 0.03 |
| pIC50 | 6.92 ± 0.02 |
| IC50 / µM | 0.121 ± 0.121 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN728 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-4_1 |
|
0.5 ± 0.4 |
|
|
|
|||
| RUN727 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-4_2 |
|
4.4 ± 0.6 |
|
|
|
|||
