%0 Journal Article
%T Similarity Matrices Quantitative Structure-Activity Relationships for Anticonvulsant Phenylacetanilides
%A Ovidiu Ivanciuc
%J Internet Electronic Journal of Molecular Design
%D 2004
%I 
%X Molecular graph descriptors are used in developing structure-property models, in drug design, virtual synthesis, similarity and diversity assessment. We present a new application of topological indices in computing similarity matrices that are subsequently used to develop quantitative structure-property relationship and quantitative structure-activity relationship models. The molecular structure is described by similarity matrices obtained from similarity indices calculations, when each molecule is compared to every other from the data set. Four similarity indices are introduced for the computation of the molecular similarity from a set of topological indices that numerically characterize the structure of chemical compounds. Using the multilinear regression model, the significant columns from the similarity matrices are selected as independent variables in a structure-activity study of anticonvulsant phenylacetanilides. The results obtained show that similarity matrices derived from molecular graph descriptors can provide the basis for the investigation of quantitative structure-activity relationships.
%K QSAR
%K quantitative structure-activity relationships
%K similarity matrices
%K molecular graph
%K topological indices
%K molecular graph operators
%U http://www.biochempress.com/av03_0426.html