| Compound ID | MAT-POS-853c0ffa-16 |
| ΔG / kcal M-1 | −5.8 ± 0.3 |
| pIC50 | 4.2 ± 0.2 |
| ΔG / kcal M-1 | −8.76 ± 0.07 |
| pIC50 | 6.38 ± 0.05 |
| IC50 / µM | 0.413 ± 0.413 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN887 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-16_1 |
|
3.1 ± 0.3 |
|
|
|
|||
| RUN894 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-16_2 |
|
3.6 ± 0.5 |
|
|
|
|||
