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Reviewing Ligand-Based Rational Drug Design: The Search for an ATP Synthase Inhibitor
Graduate Institute of Biomedical Electronics and Bioinformatics, National Taiwan University, Taipei 106, Taiwan
Institute of Biomedical Informatics and Center for Systems and Synthetic Biology, National Yang-Ming University, Taipei 112, Taiwan
Institute of Molecular and Cellular Biology and Department of Life Science, National Taiwan University, Taipei 106, Taiwan
* Author to whom correspondence should be addressed.
Received: 23 February 2011; in revised form: 4 August 2011 / Accepted: 11 August 2011 / Published: 17 August 2011
Abstract: Following major advances in the field of medicinal chemistry, novel drugs can now be designed systematically, instead of relying on old trial and error approaches. Current drug design strategies can be classified as being either ligand- or structure-based depending on the design process. In this paper, by describing the search for an ATP synthase inhibitor, we review two frequently used approaches in ligand-based drug design: The pharmacophore model and the quantitative structure-activity relationship (QSAR) method. Moreover, since ATP synthase ligands are potentially useful drugs in cancer therapy, pharmacophore models were constructed to pave the way for novel inhibitor designs.
Keywords: pharmacophore; quantitative structure-activity relationships; ATP synthase ligands
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Lee, C.-H.; Huang, H.-C.; Juan, H.-F. Reviewing Ligand-Based Rational Drug Design: The Search for an ATP Synthase Inhibitor. Int. J. Mol. Sci. 2011, 12, 5304-5318.
Lee C-H, Huang H-C, Juan H-F. Reviewing Ligand-Based Rational Drug Design: The Search for an ATP Synthase Inhibitor. International Journal of Molecular Sciences. 2011; 12(8):5304-5318.
Lee, Chia-Hsien; Huang, Hsuan-Cheng; Juan, Hsueh-Fen. 2011. "Reviewing Ligand-Based Rational Drug Design: The Search for an ATP Synthase Inhibitor." Int. J. Mol. Sci. 12, no. 8: 5304-5318.