Informatics and Applications
2022, Volume 16, Issue 1, pp 3945
ON THE APPLICATION OF A TOPOLOGICAL APPROACH TO ANALYSIS OF POORLY FORMALIZED PROBLEMS FOR CONSTRUCTING ALGORITHMS FOR VIRTUAL SCREENING OF QUANTUMMECHANICAL PROPERTIES OF ORGANIC MOLECULES I: THE BASICS OF THE PROBLEMORIENTED THEORY
Abstract
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 problemoriented formalism is proposed aimed at development of algorithms for screening assessments of the quantummechanical 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.
[+] References (10)
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[+] About this article
Title
ON THE APPLICATION OF A TOPOLOGICAL APPROACH TO ANALYSIS OF POORLY FORMALIZED PROBLEMS FOR CONSTRUCTING ALGORITHMS FOR VIRTUAL SCREENING OF QUANTUMMECHANICAL PROPERTIES OF ORGANIC MOLECULES I: THE BASICS OF THE PROBLEMORIENTED THEORY
Journal
Informatics and Applications
2022, Volume 16, Issue 1, pp 3945
Cover Date
20220330
DOI
10.14357/19922264220106
Print ISSN
19922264
Publisher
Institute of Informatics Problems, Russian Academy of Sciences
Additional Links
Key words
algebraic approach; chemoinformatics; labeled graphs; combinatorial solvability analysis
Authors
I. Yu. Torshin
Author Affiliations
Federal Research Center "Computer Science and Control" of the Russian Academy of Sciences, 442 Vavilov Str., Moscow 119333, Russian Federation
