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X-Ray Crystallography in Drug Discovery

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Ligand-Macromolecular Interactions in Drug Discovery

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

Summary

Macromolecular X-ray crystallography is an important and powerful technique in drug discovery, used by pharmaceutical companies in the discovery process of new medicines. The detailed analysis of crystal structures of protein–ligand complexes allows the study of the specific interactions of a particular drug with its protein target at the atomic level. It is used to design and improve drugs. The starting point of these studies is the preparation of suitable crystals of complexes with potential ligands, which can be achieved by using different strategies described in this chapter. In addition, an introduction to X-ray crystallography is given, highlighting the fundamental steps necessary to determine the three-dimensional structure of protein–ligand complexes, as well as some of the tools and criteria to validate crystal structures available in databases.

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Acknowledgments

The authors acknowledge Dr. Shabir Najmudin and Dr. Abhik Mukhopadhyay for critical reading of the manuscript.

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Authors and Affiliations

  1. REQUIMTE, Department of Chemistry, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, Caparica, Portugal

    Ana Luísa Carvalho, José Trincão & Maria João Romão

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  1. Ana Luísa Carvalho
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  2. José Trincão
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  3. Maria João Romão
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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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Carvalho, A.L., Trincão, J., Romão, M.J. (2010). X-Ray Crystallography in Drug Discovery. 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_3

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  • DOI: https://doi.org/10.1007/978-1-60761-244-5_3

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  • Publisher Name: Humana Press, Totowa, NJ

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