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The Computer Simulation of High Throughput Screening of Bioactive Molecules

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Book cover Molecular Modeling and Prediction of Bioactivity

Abstract

As the activity of synthesised bioactive compounds increases, it becomes more difficult to discover new chemical entities with substantial advantages. The average number of compounds synthesized in order to obtain a commercial candidate has risen from 10,000 to around 40–50,000. The recently-developed combinatorial methods greatly increase the numbers of compounds synthesized and tested but generate very large amounts of data. Clearly it has become very important to find new methods for extracting useful molecular design information from these large qauntities of structure-activity data. The data sets which derive from combinatorial chemistry and high throughput screening are often so massive that QSAR is the method of choice. The method, using multivariate statistics, was developed by Hansch and Fujital, and it has been successfully applied to many drug and agrochemical design problems.

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Author information

Authors and Affiliations

  1. Department of Chemistry, Monash University, Clayton, 3168, Australia

    Frank R. Burden

  2. Division of Molecular Science, CSIRO, Private Bag 10, Clayton South, MDC, Clayton, 3169, Australia

    David A. Winkler

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  1. Frank R. Burden
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  2. David A. Winkler
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Editor information

Editors and Affiliations

  1. H. Lundbeck A/S, Valby, Denmark

    Klaus Gundertofte

  2. Royal Danish School of Pharmacy, Copenhagen, Denmark

    Flemming Steen Jørgensen

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Burden, F.R., Winkler, D.A. (2000). The Computer Simulation of High Throughput Screening of Bioactive Molecules. In: Gundertofte, K., Jørgensen, F.S. (eds) Molecular Modeling and Prediction of Bioactivity. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-4141-7_20

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  • DOI: https://doi.org/10.1007/978-1-4615-4141-7_20

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4613-6857-1

  • Online ISBN: 978-1-4615-4141-7

  • eBook Packages: Springer Book Archive

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