| Compound ID | LUO-POS-b5068a05-2 |
| ΔG / kcal M-1 | −9.3 ± 0.3 |
| pIC50 | 6.8 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN892 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-b5068a05-2_1 |
|
−0.6 ± 0.3 |
|
|
|
|||
| RUN899 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-b5068a05-2_2 |
|
1.1 ± 0.3 |
|
|
|
|||
