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: Traditional Chinese medicine (TCM), virtual screening, phytochemical, informatics, Chinese herbs, multiple targets, target fishing, inverse docking, paradigm
Current Pharmaceutical Design
Title: Phytochemical Informatics and Virtual Screening of Herbs Used in Chinese Medicine
Volume: 16 Issue: 15
Author(s): T.M. Ehrman, D.J. Barlow and P.J. Hylands
Affiliation:
Keywords: Traditional Chinese medicine (TCM), virtual screening, phytochemical, informatics, Chinese herbs, multiple targets, target fishing, inverse docking, paradigm
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.
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Cite this article as:
Ehrman T.M., Barlow D.J. and Hylands P.J., Phytochemical Informatics and Virtual Screening of Herbs Used in Chinese Medicine, Current Pharmaceutical Design 2010; 16 (15) . https://dx.doi.org/10.2174/138161210791163983
DOI https://dx.doi.org/10.2174/138161210791163983 |
Print ISSN 1381-6128 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4286 |
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