Compound ID | VLA-UCB-34f3ed0c-21 |
ΔG / kcal M-1 | −10.7 ± 0.2 |
IC50 / µM | TBD |
pIC50 | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN38 | MAT-POS-8a69d52e-7_1 | VLA-UCB-34f3ed0c-21_2 | −4.2 ± 0.3 | ||||||||
RUN22 | MAT-POS-8a69d52e-7_1 | VLA-UCB-34f3ed0c-21_1 | −3.1 ± 0.3 |