| Compound ID | LUO-POS-868e8996-11 |
| ΔG / kcal M-1 | −4.5 ± 0.2 |
| pIC50 | 3.3 ± 0.2 |
| ΔG / kcal M-1 | −9.94 ± 0.02 |
| pIC50 | 7.24 ± 0.02 |
| IC50 / µM | 0.058 ± 0.058 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN84 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-868e8996-11_2 |
|
4.3 ± 0.3 |
|
|
|
|||
| RUN81 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-868e8996-11_1 |
|
5.1 ± 0.3 |
|
|
|
|||
