| Compound ID | MAT-POS-69786b79-1 |
| ΔG / kcal M-1 | −5.7 ± 0.2 |
| pIC50 | 4.1 ± 0.1 |
| ΔG / kcal M-1 | −9.79 ± 0.01 |
| pIC50 | 7.135 ± 0.008 |
| IC50 / µM | 0.073 ± 0.073 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN647 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-69786b79-1_2 |
|
3.0 ± 0.2 |
|
|
|
|||
| RUN644 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-69786b79-1_1 |
|
4.6 ± 0.2 |
|
|
|
|||
