REPRESENTATION OF MOLECULAR ELECTROSTATIC POTENTIALS BY TOPOLOGICAL FEATURE MAPS

被引：113

作者：

GASTEIGER, J

LI, XZ

RUDOLPH, C

SADOWSKI, J

ZUPAN, J

机构：

[1] TECH UNIV MUNICH,INST ORGAN CHEM,D-85747 GARCHING,GERMANY

[2] NATL INST CHEM,LJUBLJANA 61115,SLOVENIA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1994年 / 116卷 / 11期

关键词：

D O I：

10.1021/ja00090a009

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The self-organizing properties of a Kohonen neural network can be used for the generation of two-dimensional maps of molecular surfaces. Properties of such surfaces such as the molecular electrostatic potential can be visualized in a single map. Such maps allow the comparison of sets of molecules having common three-dimensional features or exhibiting common biological activity.

引用

收藏

页码：4608 / 4620

页数：13

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