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"
Mikhail I. Kumskov, D. F. Mityushev · Journal of Automation and Information Sciences · 1998
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.