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Neural Network Classification of Mutagens Using Structural Fragment Data

 

作者: M. Brinn,   P.T. Walsh,   M.P. Payne,   B. Bott,  

 

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

页码: 169-210

 

ISSN:1062-936X

 

年代: 1993

 

DOI:10.1080/10629369308028828

 

出版商: Taylor & Francis Group

 

关键词: neural network;back-propagation;structure-property relationships;mutagens;clustering;structural fragments

 

数据来源: Taylor

 

摘要:

A neural network was applied to a large, structurally heterogeneous data set of mutagens and nonmutagens to investigate structure-property relationships. Substructural data comprising a total of 1280 fragments were used as inputs. The training of the back-propagation networks was directed by an algorithm which selected an optimal subset of fragments in order to maximize their discriminating power, and a good predictive network.

 

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