Representation and searching of carbohydrate structures using graph-theoretic techniques.

I J Bruno; N M Kemp; P J Artymiuk; P Willett

doi:10.1016/s0008-6215(97)00196-1

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Representation and searching of carbohydrate structures using graph-theoretic techniques.

I J Bruno·N M Kemp·P J Artymiuk·P Willett

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Abstract

This paper describes how the carbohydrate structures in the Complex Carbohydrate Structure Database (CCSD) can be represented by labelled graphs, in which the nodes and edges of a graph are used to denote the residues and the inter-residue linkages, respectively, of a carbohydrate. These graph representations are then searched with a subgraph-isomorphism algorithm. We describe the use of one such algorithm, that due to Ullmann, and demonstrate that it provides a very precise way of searching the structures in CCSD. We also describe the use of screening techniques that can eliminate many of the CCSD structures from the subgraph-isomorphism search, with a consequent increase in the speed of the search.

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Algorithms Carbohydrate Conformation Carbohydrate Sequence Carbohydrates Computer Graphics Computers Databases, Factual Information Storage and Retrieval Molecular Sequence Data Molecular Structure Oligosaccharides Software Journal Article Research Support, Non-U.S. Gov't

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I J Bruno, N M Kemp, P J Artymiuk, P Willett. 1997-10-28. Representation and searching of carbohydrate structures using graph-theoretic techniques.. https://doi.org/10.1016/s0008-6215(97)00196-1

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