| Compound ID | ALP-POS-ecbed2ba-19 |
| ΔG / kcal M-1 | −8.8 ± 0.7 |
| pIC50 | 6.4 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1195 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-19_3 |
|
−0.4 ± 0.9 |
|
|
|
|||
| RUN1193 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-19_4 |
|
0.4 ± 0.8 |
|
|
|
|||
| RUN1183 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-19_1 |
|
1.3 ± 0.4 |
|
|
|
|||
| RUN1189 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-19_2 |
|
2.0 ± 0.5 |
|
|
|
|||
