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Similarity searching in databases of flexible 3D structures using autocorrelation vectors derived from smoothed
Nicholas Rhodes1, David E Clark, Peter Willett
1Department of Information Studies, The University of Sheffield, Regent Court, 211 Portobello Street, Sheffield, South Yorkshire, S1 4DP, United Kingdom.
Abstract:
This paper presents an exploratory study of a novel method for flexible 3-D similarity searching based on autocorrelation vectors and smoothed bounded distance matrices. Although the new approach is unable to outperform an existing 2-D similarity searching in terms of enrichment factors, it is able to retrieve different compounds at a given percentage of the hit-list and so may be a useful adjunct to other similarity searching methods.
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