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Combining Structure-Based Drug Design and Pharmacophores
Faculty of Science - Papers (Archive)
  • Renate Griffith, University of Newcastle
  • T. T. T. Luu, University of Wollongong
  • James A Garner, University of Wollongong
  • Paul A. Keller, University of Wollongong
Publication Date
Publication Details

This article was originally published as Griffith, R, Luu, TTT, Garner, J & Keller, PA, Combining Structure-Based Drug Design and Pharmacophores, Journal of Molecular Graphics & Modeling , 23(5), 2005, 439-446. Original journal article available here

Development towards integrated computer-aided drug design methodologies is presented by utilising crystal structure complexes to produce structure-based pharmacophores. These novel pharmacophores represent the ligand features that are involved in interactions with the target protein, as well as the space around the ligand occupied by the protein. The protein-ligand complexes can also yield information about all interactions that ligands could potentially form with the binding site, as well as about the size of the binding cavity. Together, these describe a 'superligand', which can also be viewed as a pharmacophore. Various types of novel pharmacophores are discussed and compared, using HIV-1 Reverse Transcriptase (RT) as the target protein, and their application in database searching is presented.
Citation Information
Renate Griffith, T. T. T. Luu, James A Garner and Paul A. Keller. "Combining Structure-Based Drug Design and Pharmacophores" (2005)
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