Test series selection from nonlinear neural mapping

被引:9
作者
Domine, D [1 ]
Devillers, J [1 ]
Wienke, D [1 ]
Buydens, L [1 ]
机构
[1] CATHOLIC UNIV NIJMEGEN, ANALYT CHEM LAB, NL-6525 ED NIJMEGEN, NETHERLANDS
来源
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS | 1996年 / 15卷 / 05期
关键词
nonlinear neural mapping; Kohonen self-organizing map; minimum spanning tree; nonlinear mapping; selection of test series; structure-activity relationships;
D O I
10.1002/qsar.19960150505
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
A new nonlinear neural mapping (N2M) technique based on the combined use of Kohonen self-organizing map (KSOM), minimum spanning tree (MST), and nonlinear mapping (NLM) is introduced for optimal test series selection. With the N2M method, KSOM results are enhanced by the visualization of the actual distances between the loaded neurons from MST and NLM. N2M provides an easily interpretable and comprehensible graphical display which guides the selection of representative test series especially when the number of individuals is high. In addition, structure-activity relationships can be derived. The approach is open since any information useful for data interpretation can be plotted by means of graphical tools.
引用
收藏
页码:395 / 402
页数:8
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