Topological properties of the molecular electrostatic potential as a tool for prediction of biological activity.
The paper is an attempt to reveal a relation between the structure and biological activity. Topological properties of molecular electrostatic potentials were investigated. These properties are represented by tree graphs. Based on known experimental data concerning biological activity of a series of various compounds, a relation between the biological activity and the characteristics of the tree graph was searched for. Such a relation might be used to predict biological activity of compounds other than investigated. Characteristic graphs are presented enabling prediction of activity of compounds.
D004563:Electrochemistry; D008956:Models, Chemical; D013329:Structure-Activity Relationship