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NEIGHBORHOOD COMPLEXITIES AND SYMMETRY OF CHEMICAL GRAPHS AND THEIR BIOLOGICAL APPLICATIONS
Citation:
Roy, A., S. Basak, D. Harriss, AND V. Magnuson. NEIGHBORHOOD COMPLEXITIES AND SYMMETRY OF CHEMICAL GRAPHS AND THEIR BIOLOGICAL APPLICATIONS. U.S. Environmental Protection Agency, Washington, D.C., EPA/600/D-84/065.
Description:
Quantitative measures of molecular complexity are calculated through the application of information-theoretic formalism on chemical graphs. The vertex set of a chemical graph is partitioned into disjoint subsets on the basis of the equivalence of various orders of closed neighborhoods and the information indices (IC(nu), SIC(nu), CIC(nu), and R(nu)) are calculated. The applications of these indices in structure-activity correlations are discussed.
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NEIGHBORHOOD COMPLEXITIES AND SYMMETRY OF CHEMICAL GRAPHS AND THEIR BIOLOGICAL APPLICATIONSRecord Details:
Record Type:DOCUMENT( REPORT )
Product Published Date:05/24/2002
Record Last Revised:04/16/2004
Record ID:
41720