||Neighborhood Complexities and Symmetry of Chemical Graphs and Their Biological Applications.
Roy, A. B. ;
Basak, S. C. ;
Harriss, D. K. ;
Magnuson, V. R. ;
||Minnesota Univ.-Duluth. Dept. of Chemistry.;Environmental Research Lab.-Duluth, MN.
Molecular structure ;
Graph theory ;
Structure activity correlations ;
Biological processes ;
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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.