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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