Abstract
The concept of molecular dissimilarity is introduced, and shown to be a powerful complement to the well-established notion of molecular similarity. It provides a quantitative assessment of structural variation and diversity. Applications within chemical information systems are discussed. These include ranking of search output, selection of representative sets of structures, file screening, data analysis, and creativity stimulation.
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© 1993 Springer-Verlag Berlin Heidelberg
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Bawden, D. (1993). Molecular Dissimilarity in Chemical Information Systems. In: Warr, W.A. (eds) Chemical Structures 2. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-78027-1_33
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DOI: https://doi.org/10.1007/978-3-642-78027-1_33
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-78029-5
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