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Similarity in chemistry: Past, present and future

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Molecular Similarity I

Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 173))

Abstract

This opening article on similarity starts with a brief historical introduction to the subject and then considers the role played by similarity in the sciences at the present time. It is shown that all scientific concepts and classifications have a basis in similarity. It is also pointed out that similarity assessments are always to some extent arbitrary and so the concept can be defined only in relative terms. A detailed analysis then follows of the various kinds of similarity that may be used in chemical applications: analogy, complementarity, equivalence relations, scaling and self-similarity. For each of these kinds instances of current applications are given. Analogy can be further subdivided into five varieties, two of which — functional and inductive analogy — are shown to be of fundamental importance in molecular design. In discussing complementarity, we address the mapping of biological receptors and various measures for molecular shape are outlined. After completing our survey of the differing kinds of similarity, we close by taking a peek into the future and assess the possible roles that may be played by fuzzy logic and the use of neural networks in similarity studies.

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Authors and Affiliations

  1. Department of Chemistry, University of Georgia, 30602-2556, Athens, Georgia, USA

    Dennis H. Rouvray

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  1. Dennis H. Rouvray
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K. Sen

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© 1995 Springer-Verlag

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Rouvray, D.H. (1995). Similarity in chemistry: Past, present and future. In: Sen, K. (eds) Molecular Similarity I. Topics in Current Chemistry, vol 173. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-58671-7_5

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  • DOI: https://doi.org/10.1007/3-540-58671-7_5

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  • Publisher Name: Springer, Berlin, Heidelberg

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  • Online ISBN: 978-3-540-49039-5

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