An Application of Unsupervised Neural Network Methodology Kohonen Topology‐Preserving Mapping to QSAR Analysis
作者:
Valerie S. Rose,
Ian F. Croall,
Halliday J. H. Macfie,
期刊:
Quantitative Structure‐Activity Relationships
(WILEY Available online 1991)
卷期:
Volume 10,
issue 1
页码: 6-15
ISSN:0931-8771
年代: 1991
DOI:10.1002/qsar.19910100103
出版商: WILEY‐VCH Verlag
关键词: Artificial Neural Networks;Kohonen Topology‐Preserving Mapping;pattern recognition;Quantitative Structure‐Activity Relationships;cluster analysis;principal component analysis;non‐linear mapping
数据来源: WILEY
摘要:
AbstractThe concept and methodology of artificial neural networks is introduced. Like pattern recognition, the techniques can be classified as supervised (requiringa prioriknowledge of class membership) and unsupervised (making no assumptions about class membership). An unsupervised neural network method, Kohonen Topology‐Preserving Mapping, is applied to a wide matrix of physicochemical property data for a set of antifilarial antimycin analogues containing structural outliers. Principal component analysis failed to give a good 2D representation of the data set as a whole due to linear constraints in the model which gave undue influence to the outliers. Kohonen mapping compared favourably with non‐linear unsupervised statistical pattern recognition methods for 2D representation of compound similarity and for classification based on antifilarial activity. It may prove a valuable technique for QSAR in situations where a linear method does not model the data well and a high throughput of test compounds is indica
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