Next Article in Journal
Conversion of Legal Text to a Logical Rules Set from Medical Law Using the Medical Relational Model and the World Rule Model for a Medical Decision Support System
Next Article in Special Issue
Pharmacophore Models and Pharmacophore-Based Virtual Screening: Concepts and Applications Exemplified on Hydroxysteroid Dehydrogenases
Previous Article in Journal
Skills and Vacancy Analysis with Data Mining Techniques
Previous Article in Special Issue
Recent Advances in Developing Inhibitors for Hypoxia-Inducible Factor Prolyl Hydroxylases and Their Therapeutic Implications
Article Menu

Export Article

Open AccessReview
Informatics 2015, 2(4), 50-67;

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)
PDF [688 KB, uploaded 20 November 2015]


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).

Share & Cite This Article

MDPI and ACS Style

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

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Informatics EISSN 2227-9709 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top