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Storing the wisdom: chemical concepts and chemoinformatics

Bawden, D. (2015). Storing the wisdom: chemical concepts and chemoinformatics. Informatics, 2(4), pp. 50-67. doi: 10.3390/informatics2040050

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.

Publication Type: Article
Additional Information: Open access article available at http://www.mdpi.com/2227-9709/2/4/50.
Publisher Keywords: chemistry; chemoinformatics; concepts; abstract objects; information systems; chemical structure; periodicity
Subjects: Z Bibliography. Library Science. Information Resources > Z665 Library Science. Information Science
Departments: School of Mathematics, Computer Science & Engineering > Library & Information Science
URI: http://openaccess.city.ac.uk/id/eprint/12986
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