Phytochemical Informatics and Virtual Screening of Herbs Used in Chinese Medicine

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Abstract:

While many experimental and clinical studies of traditional Chinese medicine (TCM) have been reported over recent years, the applications of computational methods to drug discovery from Chinese herbs are still at an early stage. In the light of the spread of TCM to other parts of the world over the last few decades, and the growing number of publications in languages other than Chinese, this article focuses on work published in English and accessible to an international audience. Sources of information in appropriate format are particularly important for informatics, and the growing number of TCM-related databases is discussed. Applications of virtual screening both to the identification of single and multiple target ligands are covered, as are developments in ‘ target fishing’, a novel technique which seeks to identify multiple receptors to which a compound may bind. Finally, the role of informatics in bridging the gulf between the paradigms of TCM and biomedical science is explored, and a discussion presented as to its use in probing the molecular basis of TCM.

Keywords: Chinese herbs; Traditional Chinese medicine (TCM); informatics; inverse docking; multiple targets; paradigm; phytochemical; target fishing; virtual screening

Document Type: Research Article

DOI: http://dx.doi.org/10.2174/138161210791163983

Affiliations: Pharmaceutical Sciences Division, King's College London, Franklin-Wilkins Building, 150 Stamford Street, London SE1 9NH, U.K.

Publication date: May 1, 2010

More about this publication?
  • Current Pharmaceutical Design publishes timely in-depth reviews covering all aspects of current research in rational drug design. Each issue is devoted to a single major therapeutic area. A Guest Editor who is an acknowledged authority in a therapeutic field has solicits for each issue comprehensive and timely reviews from leading researchers in the pharmaceutical industry and academia.

    Each thematic issue of Current Pharmaceutical Design covers all subject areas of major importance to modern drug design, including: medicinal chemistry, pharmacology, drug targets and disease mechanism.
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