| Compound ID | ALP-POS-ecbed2ba-15 |
| ΔG / kcal M-1 | −7.2 ± 0.4 |
| pIC50 | 5.2 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN845 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-15_1 |
|
1.5 ± 0.4 |
|
|
|
|||
| RUN846 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-15_2 |
|
5.0 ± 0.5 |
|
|
|
|||
