| Compound ID | LUO-POS-868e8996-12 |
| ΔG / kcal M-1 | −4.4 ± 0.2 |
| pIC50 | 3.2 ± 0.2 |
| ΔG / kcal M-1 | −6.76 ± 0.04 |
| pIC50 | 4.92 ± 0.03 |
| IC50 / µM | 11.900 ± 11.900 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN79 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-868e8996-12_1 |
|
4.3 ± 0.3 |
|
|
|
|||
| RUN83 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-868e8996-12_2 |
|
5.7 ± 0.2 |
|
|
|
|||
