Topological and stereochemical molecular descriptors for databases useful in QSAR, similarity/dissimilarity and drug design

被引：64

作者：

Balaban, AT ^{[1
]}

机构：

[1] Roumanian Acad, Bucharest 71102, Romania

来源：

SAR AND QSAR IN ENVIRONMENTAL RESEARCH | 1998年 / 8卷 / 1-2期

关键词：

topological indices; chemical constitution; stereoisomers; steric molecular descriptors; QSAR; QSPR; databases;

D O I：

10.1080/10629369808033259

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A review is presented on: (i) topological indices (TIs) which are numbers derived from constitutional formulas and which have continuously evolved towards higher discriminating power and better correlating ability; (ii) stereochemical descriptors, allowing structures of diastereomers and enantiomers to be encoded in computer language. Uses of these descriptors include: structure encoding and retrieval; quantitative structure-activity relationships (QSAR) and computer-assisted drug design (CADD); creation and exploration of data bases; quantitative assessment of similarity and dissimilarity.

引用

页码：1 / 21

页数：21

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[3]

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[4]

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