The application of the graph‐theoretical method in the QSAR scheme: Possibilities and limits
Krystyna Romanowska · International Journal of Quantum Chemistry · 1992
Abstract The correlation between topological features of molecular structure and physicochemical as well as biological properties of molecules were examined for some sets of compounds, using graph–theoretical desciptions. It was found that the topological similarity plays a role in the determination of molecular properties for almost all compound sets studied. As a conclusion, one can presume that the less elaborated and complicated similarity measure based on the graphtheoretical description is sufficient in the case of distinct structure–property dependence.