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    Similarity calculations using two-dimensional molecular representations

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    Authors
    Allen, B.C.P.
    Grant, Guy H.
    Richards, W. Graham
    Issue Date
    2001
    
    Metadata
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    Abstract
    Molecular similarity calculations are important for rational drug design. Time constraints prevent these techniques being used on large data sets or on large molecules. By reducing the molecular representation to a two-dimensional form, the alignment of the molecules can be greatly speeded up. The accuracy of the resulting similarity values can be improved by using a neural network.
    Citation
    Allen, B.C.P., Grant, G.H. and Richards, W.G. (2001) 'Similarity calculations using two-dimensional molecular representations', Journal of Chemical Information and Modeling, 41(2),pp.330-337.
    Publisher
    American Chemical Society
    Journal
    Journal of Chemical Information and Modeling
    URI
    http://hdl.handle.net/10547/294637
    DOI
    10.1021/ci0003956
    Additional Links
    http://pubs.acs.org/cgi-bin/doilookup/?10.1021/ci0003956
    Type
    Article
    Language
    en
    ISSN
    1549-9596
    ae974a485f413a2113503eed53cd6c53
    10.1021/ci0003956
    Scopus Count
    Collections
    Cell and Cryobiology Research Group

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