Compound ID | VLA-UCB-1dbca3b4-15 |
ΔG / kcal M-1 | −9.71 ± 0.04 |
IC50 / µM | TBD |
pIC50 | 6.44432128203456 |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN15 | MAT-POS-b3e365b9-1_1 | VLA-UCB-1dbca3b4-15_1 | 0.01 ± 0.02 |