Molecular Field Topology Analysis Method in QSAR Studies of Organic Compounds

A new method of QSAR analysis for organic compounds, molecular field topology analysis (MFTA), is considered that involves the topological superposition of the training set structures and the construction of a molecular supergraph (MSG). This enables the creation of the uniform descriptor vectors based on the local physicochemical parameters (atom and bond properties) of the molecules. The application of this technique is illustrated by a number of examples, and its features are discussed. The MFTA is especially suitable for solving the problems where the analysis of three-dimensional structure is either unnecessary or complicated.