DISSIM: A program for the analysis of chemical diversity

被引:24
作者
Flower, DR [1 ]
机构
[1] Astra Charnwood, Dept Phys & Metab Sci, Loughborough, Leics, England
关键词
chemical diversity; compound selection; topological index; maximum dissimilarity search; variable selection; molecular descriptors;
D O I
10.1016/S1093-3263(98)80008-9
中图分类号
Q5 [生物化学];
学科分类号
071010 ; 081704 ;
摘要
As interest in database searching and compound selection has grown, there has been a concomitant growth in inteizst in the quantification of chemical similarity. Described here is a computer program called DISSIM, which addresses the problem of selecting diverse subsets from larger collections of chemical compounds. It is a pragmatic solution combining a maximum dissimilarity search algorithm and a general multidimensional measure of chemical similarity based on the combination of different molecular descriptors. The problem of correlation between descriptors is addressed and appropriate schemes for weighting and normalisation are described The specific application of these techniques to the comparative analysis of topological indices and their use in the area of chemical diversity analysis and compound selection are also described. (C) 1999 by Elsevier Science Inc.
引用
收藏
页码:239 / +
页数:16
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