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Application of Conformational Clustering in Protein–Ligand Docking

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Book cover Computational Drug Discovery and Design

Part of the book series: Methods in Molecular Biology ((MIMB,volume 819))

Abstract

Protein–Ligand docking is a powerful technique routinely employed in structure-based drug design. Despite many reported success stories, docking is not always able to provide an accurate and easily interpretable prediction of the structure of the bound complex formed by a small organic molecule and a pharmacologically relevant target. Cluster analysis can represent a versatile and readily available postprocessing tool to be employed in combination with protein–ligand docking to simplify the evaluation of the results and help to overcome present limitations of docking protocols.

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Authors and Affiliations

  1. Department of Drug Discovery and Development, Istituto Italiano di Tecnologia, Genova, Italy

    Giovanni Bottegoni, Walter Rocchia & Andrea Cavalli

  2. Department of Pharmaceutical Sciences, University of Bologna, Bologna, Italy

    Andrea Cavalli

Authors
  1. Giovanni Bottegoni
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  2. Walter Rocchia
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  3. Andrea Cavalli
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Correspondence to Andrea Cavalli .

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Editors and Affiliations

  1. University of Utah, 30 South 2000 East Rm 307, Salt Lake City, 84112-5820, California, USA

    Riccardo Baron

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Bottegoni, G., Rocchia, W., Cavalli, A. (2012). Application of Conformational Clustering in Protein–Ligand Docking. In: Baron, R. (eds) Computational Drug Discovery and Design. Methods in Molecular Biology, vol 819. Springer, New York, NY. https://doi.org/10.1007/978-1-61779-465-0_12

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  • DOI: https://doi.org/10.1007/978-1-61779-465-0_12

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