| Compound ID | LUO-POS-b5068a05-1 |
| ΔG / kcal M-1 | −12.1 ± 0.5 |
| pIC50 | 8.8 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN424 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-b5068a05-1_2 |
|
−3.4 ± 0.5 |
|
|
|
|||
| RUN417 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-b5068a05-1_1 |
|
11.1 ± 0.4 |
|
|
|
|||
