Similarity calculations using two-dimensional molecular representations
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AbstractMolecular 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.
CitationAllen, 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.
PublisherAmerican Chemical Society