THE BEAUTY OF MOLECULAR-SURFACES AS REVEALED BY SELF-ORGANIZING NEURAL NETWORKS

被引：30

作者：

GASTEIGER, J

LI, XZ

USCHOLD, A

机构：

[1] Organisch-chemisches Institut, Technische Universität München

来源：

JOURNAL OF MOLECULAR GRAPHICS | 1994年 / 12卷 / 02期

关键词：

MOLECULAR MODELING; ELECTROSTATIC POTENTIAL; SELF-ORGANIZING MAP; NONLINEAR PROJECTION;

D O I：

10.1016/0263-7855(94)80073-1

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

The Kohonen neural network is a self-organizing network that can be used for the projection of the surface properties of molecules. This allows one to view properties on a molecular surface, like the electrostatic potential in a single picture. These maps are useful for the comparison of molecules and provide a new definition of molecular similarity.

引用

页码：90 / 97

页数：8

共 18 条

[1]

[Anonymous], 1990, TETRAHED COMP METHOD, DOI DOI 10.1016/0898-5529(90)90156-3

[2]

CHAU PL, 1987, J MOL GRAPHICS, V5, P97

[3] SOLVENT-ACCESSIBLE SURFACES OF PROTEINS AND NUCLEIC-ACIDS [J].