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How to See Characteristics of Structural Parameters in QSAR Analysis: Descriptor Mapping Using Neural Networks

 

作者: H. Ichikawa,   T. Aoyama,  

 

期刊: SAR and QSAR in Environmental Research  (Taylor Available online 1993)
卷期: Volume 1, issue 2-3  

页码: 115-130

 

ISSN:1062-936X

 

年代: 1993

 

DOI:10.1080/10629369308028823

 

出版商: Taylor & Francis Group

 

关键词: descriptor mapping;neural networks;QSAR;nonlinear analysis

 

数据来源: Taylor

 

摘要:

In addition to its outstanding abilities in both classification and fitting, the neural network can also accurately predict the values of the untrained region. To rationalize this ability of prediction, the authors mathematically discussed the valid region of prediction. Based on such a background, the authors proposed “descriptor mapping” in the QSAR analysis, which visualizes the nonlinear dependencies between structural parameters. A variable of the linear multiple regression analysis in the QSAR study is supposed to be linear to the biological intensity and is independent of other variables. Analysis by the descriptor mapping method discloses the reality.

 

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