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"статья
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Дата последнего поиска статьи во внешних источниках: 29 ноября 2013 г.
Аннотация: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.