• Storing the wisdom: chemical concepts and chemoinformatics

    Author(s):
    David Bawden (see profile)
    Date:
    2018
    Group(s):
    CityLIS
    Subject(s):
    Information science, Conceptual, Science
    Item Type:
    Article
    Tag(s):
    abstract objects, concepts, Chemistry, chemical information
    Permanent URL:
    http://dx.doi.org/10.17613/M6V698B7J
    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.
    Notes:
    Originally published in an open access journal which allows the deposit of the publisher's PDF
    Metadata:
    Published as:
    Journal article    
    Status:
    Published
    Last Updated:
    1 year ago
    License:
    Attribution-ShareAlike
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