The Use of Computerized Molecular Structure Scanning and Principal Component Analysis to Calculate Molecular Descriptors for QSAR
作者:
Heinz G. Hemken,
Pedro A. Lehmann F.,
期刊:
Quantitative Structure‐Activity Relationships
(WILEY Available online 1992)
卷期:
Volume 11,
issue 3
页码: 332-338
ISSN:0931-8771
年代: 1992
DOI:10.1002/qsar.2660110305
出版商: WILEY‐VCH Verlag
关键词: Principal component analysis;principal component regression;massive structural descriptor generation;computational chemistry;QSAR descriptors;calculated chemical;structure descriptors;physicochemical property modelling;CMSS;Computerized molecular structur
数据来源: WILEY
摘要:
AbstractA simple computerized molecular structure scanning method was developed for generating a large, fixed number of calculated structural variables based on model structures derived from force‐field and quantum mechanics methods. These were reduced to one or a few parameters for QSAR studies by means of principal component analysis. When analyzed by principal component regression, the resulting descriptors summarize such gross features as electron distribution and substituent shape and volume very well. For two data sets (some substituted amphetamine hallucinogens and some dihydropyridine vasodilators), these calculated parameters were at least equivalent in their ability to model drug potency to those commonly used in QSA
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