| Compound ID | VLA-UCB-1dbca3b4-14 |
| ΔG / kcal M-1 | −8.7 ± 0.1 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN70 | MAT-POS-8a69d52e-7_1 |
|
VLA-UCB-1dbca3b4-14_2 |
|
−0.8 ± 0.1 |
|
|
||||
| RUN71 | MAT-POS-8a69d52e-7_1 |
|
VLA-UCB-1dbca3b4-14_2 |
|
−0.8 ± 0.1 |
|
|
||||