On the application of a topological approach to analysis of poorly formalized problems for constructing algorithms for virtual screening of quantum-mechanical properties of organic molecules I: The basics of the problem-oriented theory

The topological approach to the analysis of poorly formalized problems and the theory of chemographs are extensions of Zhuravlev's algebraic approach to recognition. In the first part of the article, a problem-oriented formalism is proposed aimed at development of algorithms for screening assessments of the quantum-mechanical *properties of molecules on the basis of their chemical structure. Methods for introducing metrics on sets of molecules and procedures for generating “synthetic” feature descriptions are proposed. The latter are generated by matching the values of some “expert” metric on the set of molecular properties to a tunable metric on the set of molecular structures.