| Compound ID | ALP-POS-ecbed2ba-17 |
| ΔG / kcal M-1 | −8.6 ± 0.3 |
| pIC50 | 6.3 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1172 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-17_2 |
|
0.0 ± 0.3 |
|
|
|
|||
| RUN1176 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-17_4 |
|
0.6 ± 0.8 |
|
|
|
|||
| RUN1181 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-17_3 |
|
0.8 ± 0.6 |
|
|
|
|||
| RUN1175 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-17_1 |
|
1.0 ± 0.3 |
|
|
|
|||
