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Published in:
2005 | OriginalPaper | Chapter
An Ontological Approach to Represent Molecular Structure Information
Authors : Eva Armengol, Enric Plaza
Published in: Biological and Medical Data Analysis
Publisher: Springer Berlin Heidelberg
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Current approaches using Artificial Intelligence techniques applied to chemistry use representations inherited from existing tools. These tools describe chemical compounds with a set of structure-activity relationship (SAR) descriptors because they were developed mainly for the task of drug design. We propose an ontology based on the chemical nomenclature as a way to capture the concepts commonly used by chemists in describing molecular structure of the compounds. In this paper we formally specify the concepts and relationships of the chemical nomenclature in a comprehensive ontology using a form of relational representation called
feature terms
. We also provide several examples of describing chemical compounds using this ontology and compare our proposal with other SAR based approaches.