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From Molecular Modeling to Drug Design

  • Chapter
Practical Bioinformatics

Part of the book series: Nucleic Acids and Molecular Biology ((NUCLEIC,volume 15))

Today, the pace of genome sequencing rapidly increases the number of protein sequences. This may lead to a description of living organisms at an unprecedented level of both detail and completeness. It will require the characterization of the biophysical properties and of the biological role of each macromolecular assembly. The growing number of known protein sequences largely exceeds the number of protein structures determined experimentally by NMR and X-ray crystallography (Baker and Sali 2001). However, at the same time, new folds are now rarely discovered despite significant efforts to determine structures of unrelated proteins (see CASP5 results).Meanwhile, a huge number of small molecules can now be easily synthesized and tested experimentally thanks to robotics. Libraries of chemical compounds are rapidly growing while the structural, thermodynamic and dynamic characterization of ligand-macromolecule complexes is still tedious and difficult. These observations suggest that new in silico methods (taking advantage of the increasing power of computers) need to be developed in the field of pharmacogenomics.

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  1. Centre de Biochimie Structurale, INSERM U554 - CNRS UMR5048 - Université Montpellier I, Ave. Charles Flahault, 34060, Montpellier Cedex, France

    Martin Cohen-Gonsaud, Vincent Catherinot, Gilles Labesse & Dominique Douguet

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  1. Martin Cohen-Gonsaud
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  2. Vincent Catherinot
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  3. Gilles Labesse
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  4. Dominique Douguet
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  1. International Institute of Molecular and Cell Biology in Warsaw, Trojdena 4, 02-109, Warsaw, Poland

    Janusz M. Bujnicki

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Cohen-Gonsaud, M., Catherinot, V., Labesse, G., Douguet, D. (2008). From Molecular Modeling to Drug Design. In: Bujnicki, J.M. (eds) Practical Bioinformatics. Nucleic Acids and Molecular Biology, vol 15. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-74268-5_3

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