| Compound ID | ALP-POS-ecbed2ba-19 |
| ΔG / kcal M-1 | −6.6 ± 0.4 |
| pIC50 | 4.8 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN706 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-19_4 |
|
2.0 ± 0.8 |
|
|
|
|||
| RUN702 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-19_2 |
|
2.2 ± 0.3 |
|
|
|
|||
| RUN708 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-19_3 |
|
3.1 ± 0.4 |
|
|
|
|||
| RUN696 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-19_1 |
|
4.4 ± 0.4 |
|
|
|
|||
