Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/25422

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Title
Combining structure-based drug design and pharmacophores
Author/Creator
Griffith, Renate;  Luu, T. T. T.;  Garner, J.;  Keller, P. A.
Description
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. (c) 2004 Elsevier Inc. All rights reserved.
Relation
Journal of Molecular Graphics & Modelling Vol. 23, no. 5, p. 439-446
Date
2005
Publisher
Elsevier Science
Keyword(s)
drug design;  ligand-based pharmacophore;  structure-based pharmacophore;  novel pharmacophores;  database searching;  hiv-1 reverse-transcriptase;  nonnucleoside inhibitors;  receptor;  binding;  flexibility;  relibase;  database;  model
Resource Type
journal article
Identifier
http://hdl.handle.net/1959.13/25422
Identifier
ISSN:1093-3263
Language
eng
Reviewed
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Subject
"Journal of Molecular Graphics & Modelling"
 
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