TOSAR-A System for the Structural Formula-Like Representation of Concept Connections in Chemical Publications

Fugmann, Robert; Nickelsen, Herbert; Nickelsen, Ingeborg; Winter, Jakob H.

doi:10.1021/ci60001a015

Cited by 1 publication

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“…We will consider how this has been achieved, using the rough typology of chemical concepts derived above: We may note that a number of processes and techniques, which have been applied within chemical informatics systems, have been named so as to indicate some formal handling of concepts. Examples are: formal concept analysis, a data mining technique based on information theory [75,76]; concept-based ontologies [77,78]; and search outputs described as ad hoc concepts [79]. Although these methods and approaches may make some use of the kinds of concepts described in this paper, they do not fall within the scope of this discussion.…”

Section: Concepts In Chemical Information Systemsmentioning

confidence: 99%

Storing the Wisdom: Chemical Concepts and Chemoinformatics

Bawden

2015

Informatics

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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.

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