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Journal of Automation and Information Sciences

年間 12 号発行

ISSN 印刷: 1064-2315

ISSN オンライン: 2163-9337

SJR: 0.173 SNIP: 0.588 CiteScore™:: 2

Indexed in

Application of the Group Method of Data Handling for Constructing Collective Estimates of Properties of Organic Compounds on the Basis of Inductive Search for Their "Structural Spectra"

巻 30, 発行 4-5, 1998, pp. 86-104
DOI: 10.1615/JAutomatInfScien.v30.i4-5.100
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要約

The task for searching for tuples of generalized fragments of molecules for forming quantitative structure-property (activity) relationships (QSPR-QSAR) on the basis of self-organizing of linear models by A. G. Ivakhnenko (method of data hand, MDH) is considered. The GMDH-approach for construction and selection of complex interconnected fragments that are formed on the basis of combinatorial sorting the base connected fragments of a given complexity and also the MGDH-scheme for solution the "inverse" QSAR problem by using the generation of molecular graphs that form a path of the minimal length between two objective structure in the space of labeled graphs are considered.

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