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Ligand-Macromolecular Interactions in Drug Discovery pp 135–147Cite as

Adaptive Combinatorial Design of Focused Compound Libraries

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Part of the book series: Methods in Molecular Biology ((MIMB,volume 572))

Summary

Low-throughput screening for bioactive substances often represents the only way to discover new ligands of a drug target. This limits the number of compounds that can be tested for bioactivity. In such a situation, the design of small, focused compound libraries provides an alternative to the concept of large, maximally diverse screening collections. We present the technique of “adaptive” compound library design, which implements a simulated evolutionary process. Compound assembly and determination of bioactivity can be performed using computer-based methods (virtual screening), or in the laboratory. We show that there exists an optimal combination of the size of a screening library and the number of iterative screening rounds with the aim to keep experimental efforts at a minimum.

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Acknowledgments

The authors would like to thank Dr. L. Weber for providing the Ugi-type compound database. This work was supported by the Beilstein-Institut zur Förderung der Chemischen Wissenschaften, the DFG Sonderforschungsbereich 579 (project A11.2), and the Fonds der Chemischen Industrie.

Author information

Authors and Affiliations

  1. Institute of Organic Chemistry and Chemical Biology, Goethe-University, Frankfurt am Main, Germany

    Gisbert Schneider

  2. Duke-NUS Graduate Medical School, National University of Singapore, Singapore, Singapore

    Andreas Schüller

Authors
  1. Gisbert Schneider
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  2. Andreas Schüller
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Editor information

Editors and Affiliations

  1. Fac. Ciências e Tecnologia, Depto. Química, Universidade Nova de Lisboa, Quinta da Torre, Caparica, 2829-516, Portugal

    Ana Cecília A. Roque

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© 2010 Humana Press

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Schneider, G., Schüller, A. (2010). Adaptive Combinatorial Design of Focused Compound Libraries. In: Roque, A. (eds) Ligand-Macromolecular Interactions in Drug Discovery. Methods in Molecular Biology, vol 572. Humana Press, Totowa, NJ. https://doi.org/10.1007/978-1-60761-244-5_8

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  • DOI: https://doi.org/10.1007/978-1-60761-244-5_8

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  • Publisher Name: Humana Press, Totowa, NJ

  • Print ISBN: 978-1-60761-243-8

  • Online ISBN: 978-1-60761-244-5

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