Pharmacophore Modeling in Drug Discovery and Development: An Overview

Khedkar, S. A., Malde, A. K., Coutinho, E. C. and Srivastava, S. (2007) Pharmacophore Modeling in Drug Discovery and Development: An Overview. Medicinal Chemistry, 3 2: 187-197. doi:10.2174/157340607780059521


Author Khedkar, S. A.
Malde, A. K.
Coutinho, E. C.
Srivastava, S.
Title Pharmacophore Modeling in Drug Discovery and Development: An Overview
Journal name Medicinal Chemistry   Check publisher's open access policy
ISSN 1573-4064
Publication date 2007-03-01
Sub-type Article (original research)
DOI 10.2174/157340607780059521
Volume 3
Issue 2
Start page 187
End page 197
Total pages 11
Place of publication Oak Park, IL, USA
Publisher Bentham Science Publishers
Language eng
Subject 030799 Theoretical and Computational Chemistry not elsewhere classified
Abstract Pharmacophore mapping is one of the major elements of drug design in the absence of structural data of the target receptor. The tool initially applied to discovery of lead molecules now extends to lead optimization. Pharmacophores can be used as queries for retrieving potential leads from structural databases (lead discovery), for designing molecules with specific desired attributes (lead optimization), and for assessing similarity and diversity of molecules using pharma-cophore fingerprints. It can also be used to align molecules based on the 3D arrangement of chemical features or to develop predictive 3D QSAR models. This review begins with a brief historical overview of the pharmacophore evolution followed by a coverage of the developments in methodologies for pharmacophore identification over the period from inception of the pharmacophore concept to recent developments of the more sophisticated tools such as Catalyst, GASP, and DISCO. In addition, we present some very recent successes of the widely used pharmacophore generation methods in drug discovery.
Q-Index Code C1

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
School of Chemistry and Molecular Biosciences
 
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