| Compound ID | LUO-POS-b5068a05-1 |
| ΔG / kcal M-1 | −9.5 ± 0.3 |
| pIC50 | 6.9 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1398 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-b5068a05-1_2 |
|
−0.9 ± 0.3 |
|
|
|
|||
| RUN1391 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-b5068a05-1_1 |
|
7.7 ± 0.3 |
|
|
|
|||
