Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811
USA

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Molecular Electrostatic Potential as a Graph

Author(s): Edgar E. Daza, Julio Maza, Raul Torres.

Abstract:

We present several procedures to represent molecular electrostatic potential as a graph, based on the pattern of critical points and their neighborhood relations. This representation is used for the molecular electrostatic comparison, which is reduced to a comparison of tree-type graphs. Several methods to compare trees are also presented. The applications of this algorithm to compare and classify molecules through their electrostatic potential are illustrated.

Keywords: Scalar fields, graphs, rooted trees, similarity measures, molecular comparison, chemical similarity.

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Article Details

VOLUME: 9
ISSUE: 2
Year: 2013
Page: [272 - 280]
Pages: 9
DOI: 10.2174/1573409911309020011
Price: $58