Similarity calculations using two-dimensional molecular representations.
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.
New Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QT.
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Allen
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D000596:Amino Acids / Q000737:chemistry; D015195:Drug Design; D017320:HIV Protease Inhibitors / Q000737:chemistry / Q000494:pharmacology; D008956:Models, Chemical; D016571:Neural Networks, Computer; D021281:Quantitative Structure-Activity Relationship
D000596:Amino Acids; D017320:HIV Protease Inhibitors