| Compound ID | ALP-POS-ecbed2ba-10 |
| ΔG / kcal M-1 | −7.9 ± 0.7 |
| pIC50 | 5.8 ± 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN253 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-10_2 |
|
0.8 ± 0.7 |
|
|
|
|||
| RUN251 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-10_1 |
|
2.7 ± 0.4 |
|
|
|
|||
