Molecular Electrostatic Potential as a Graph

被引：1
|
作者：
Daza, Edgar E. [1 ,2 ]
Maza, Julio
Torres, Raul
机构：
[1] Univ Nacl Colombia, Grp Quim Teor, Bogota, Colombia
[2] Univ Nacl Colombia, CeiBA, Bogota, Colombia
来源：
CURRENT COMPUTER-AIDED DRUG DESIGN | 2013年 / 9卷 / 02期
关键词：
Scalar fields; graphs; rooted trees; similarity measures; molecular comparison; chemical similarity; FIELD ANALYSIS; QUANTUM SIMILARITY; ALIGNMENT; INDEXES; SHAPE; MAPS;
D O I：
10.2174/1573409911309020011
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
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.
引用
收藏
页码：272 / 280
页数：9
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