Development of a universal database structure and properties of chemical compounds to build models "structure-property" based on heuristic algorithms

Abstract

Development of a universal database structure and properties of chemical compounds to build models "structure-property" based on heuristic algorithms

N.V. Zvyahyntsev, R.N. Gordeev, A.V. Burylyn

Incoming article date: 29.11.2013

The problems of building the architecture and design of the database structure for the storage of the structure of the chemical compounds and their analysis using heuristic algorithms
Proposed the structure of the database that allows you to store information about the structure of chemical compounds with varying degrees of detail. This approach simplifies forming of the structural descriptors used to build models of "structure-property" based on the genetic algorithms.

Keywords: database architecture, chemicals, data mining, heuristics