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Informatics 2015, 2(4), 50-67; doi:10.3390/informatics2040050

Storing the Wisdom: Chemical Concepts and Chemoinformatics

Centre for Information Science, City University London, London EC1V 0HB, UK
Academic Editor: Peter Willett
Received: 26 September 2015 / Accepted: 17 November 2015 / Published: 20 November 2015
(This article belongs to the Special Issue Chemoinformatics)
View Full-Text   |   Download PDF [688 KB, uploaded 20 November 2015]

Abstract

The purpose of the paper is to examine the nature of chemical concepts, and the ways in which they are applied in chemoinformatics systems. An account of concepts in philosophy and in the information sciences leads to an analysis of chemical concepts, and their representation. The way in which concepts are applied in systems for information retrieval and for structure–property correlation are reviewed, and some issues noted. Attention is focused on the basic concepts or substance, reaction and property, on the organising concepts of chemical structure, structural similarity, periodicity, and on more specific concepts, including two- and three-dimensional structural patterns, reaction types, and property concepts. It is concluded that chemical concepts, despite (or perhaps because of) their vague and mutable nature, have considerable and continuing value in chemoinformatics, and that an increased formal treatment of concepts may have value in the future. View Full-Text
Keywords: chemistry; chemoinformatics; concepts; abstract objects; information systems; chemical structure; periodicity chemistry; chemoinformatics; concepts; abstract objects; information systems; chemical structure; periodicity
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Bawden, D. Storing the Wisdom: Chemical Concepts and Chemoinformatics. Informatics 2015, 2, 50-67.

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