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International Journal of

Recent Trends in Engineering

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International Journal of Recent Trends in Engineering (IJRTE)

ISSN 1797-9617

Volume 1, Number 1, May 2009

Issue on Computer Science

Page(s): 254-259

Novel Method for Improving the Exact Matching of the Molecular Graphs

C S Chowdary and Pinaki Mitra

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Abstract

One way of determining chemical and biological reactivity of a newly found compound is by searching database for structurally similar molecules. Graph theory concepts are being used for molecular matching. Molecular matching is of two kinds, like, complete matching and partial matching (like searching for functional groups). In this paper we propose an efficient way of pruning the large molecular databases in various stages in order to do coarse filtering which uses bit-string manipulation, histogram filtering and dimensionality reduction to prune some or most of the database molecules. Then exact matching with the query molecule is performed through fine filtering on the remaining molecules in order to find the exact match for the query molecule from the pruned database using more expensive graph isomorphism algorithm. In this way search time can be reduced significantly.

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