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Topological and Stereochemical Molecular Descriptors for Databases Useful in QSAR, Similarity/Dissimilarity and Drug Design

 

作者: A.T. Balaban,  

 

期刊: SAR and QSAR in Environmental Research  (Taylor Available online 1998)
卷期: Volume 8, issue 1-2  

页码: 1-21

 

ISSN:1062-936X

 

年代: 1998

 

DOI:10.1080/10629369808033259

 

出版商: Taylor & Francis Group

 

关键词: Topological indices;chemical constitution;stereoisomers;steric molecular descriptors;QSAR;QSPR;databases

 

数据来源: Taylor

 

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.

 

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