Molecular Electrostatic Potential as a Graph

Edgar   E.   Daza; Julio      Maza; Raul      Torres

doi:10.2174/1573409911309020011

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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Current Computer-Aided Drug Design

Title:Molecular Electrostatic Potential as a Graph

Volume: 9 Issue: 2

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

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

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.

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Daza E. Edgar, Maza Julio and Torres Raul, Molecular Electrostatic Potential as a Graph, Current Computer-Aided Drug Design 2013; 9 (2) . https://dx.doi.org/10.2174/1573409911309020011