| Compound ID | ALP-POS-ecbed2ba-17 |
| ΔG / kcal M-1 | −6.1 ± 0.2 |
| pIC50 | 4.4 ± 0.1 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN198 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-17_2 |
|
2.8 ± 0.3 |
|
|
|
|||
| RUN201 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-17_1 |
|
2.9 ± 0.3 |
|
|
|
|||
| RUN207 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-17_3 |
|
3.1 ± 0.7 |
|
|
|
|||
| RUN202 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-17_4 |
|
3.3 ± 0.7 |
|
|
|
|||
