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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