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Correspondence Analysis of the Skin Sensitization Potential of Organic Chemicals

 

作者: Mark T. D. Cronin,   John C. Dearden,  

 

期刊: Quantitative Structure‐Activity Relationships  (WILEY Available online 1997)
卷期: Volume 16, issue 1  

页码: 33-37

 

ISSN:0931-8771

 

年代: 1997

 

DOI:10.1002/qsar.19970160106

 

出版商: WILEY‐VCH Verlag

 

关键词: QSAR;Guinea Pig Maximization Test;Structural Alerts

 

数据来源: WILEY

 

摘要:

AbstractCorrespondence analysis is a variant of principal component analysis for use with categoric data. It has been applied to structural information describing the frequencies of certain molecular features and the skin sensitization potential of a database of organic compounds. Correspondence analysis allows the graphical study of the interrelationship between the relative frequency of structural features of non, weak, moderate and strong sensitizers and the individual class membership. Structural features resulting in protein reactivity are shown to be strongly associated with strong sensitizers; other features, not related to reactivity, are associated with non, or weak, sensitizers. The analysis also indicates structural features whose description is too vague and needs more refinement.

 

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