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S. Y. Wu, I. McNae, G. Kontopidis, S. J. McClue, C. McInnes, K. J. Stewart, S. Wang, D. I. Zheleva, H. Marriage, D. P. Lane, P. Taylor, P. M. Fischer and M. D. Walkinshaw, “Discovery of a Novel Family of CDK Inhibitors with the Program LIDAEUS: Structural Basis for Ligand-Induced Disordering of the Activation Loop,” Structure, Vol. 11, No. 4, 2003, pp. 399-410. doi:10.1016/S0969-2126(03)00060-1

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• TITLE: Application of Computer-Aided Drug Design to Traditional Chinese Medicine

  AUTHORS: Jie Yang

  KEYWORDS: Traditional Chinese Medicine; Drug Target Discovery; Chinese Herbal Drugs; Drug Design; Virtual Screening

  JOURNAL NAME: International Journal of Organic Chemistry, Vol.3 No.1A, April 29, 2013

  ABSTRACT: Computer-aided drug design (CADD) is an interdisciplinary subject, playing a pivotal role during new drug research and development, especially the discovery and optimization of lead compounds. Traditional Chinese Medicine (TCM) modernization is the only way of TCM development and also an effective approach to the development of new drugs and the discovery of potential drug targets (PDTs). Discovery and validation of PTDs has become the “bottle-neck” restricted new drug research and development and is urgently solved. Innovative drug research is of great significance and bright prospects. This paper mainly discusses the “druggability” and specificity of PTDs, the “druglikeness” of drug candidates, the methods and technologies of the discovery and validation of PTDs and their application. It is very important to achieve the invention and innovation strategy “from gene to drug”. In virtue of modern high-new technology, especially CADD, combined with TCM theory, research and develop TCM and initiate an innovating way fitting our country progress. This paper mainly discusses CADD and their application to drug research, especially TCM modernization.