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Sci. Pharm. 2008, 76(3), 333-360; doi:10.3797/scipharm.0803-03 (registering DOI)

Virtual Screening: A Fast Tool for Drug Design

B. R. Nahata College of Pharmacy, Department of Medicinal Chemistry, Rajiv Gandhi Technical University, Mhow-Neemuch Road 458001 Mandsaur, India
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Received: 13 March 2008 / Accepted: 4 September 2008 / Published: 6 September 2008
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Abstract

Computational screening of databases has become increasingly popular in the pharmaceutical research. Virtual screening uses computer based methods to discover new ligands on the basis of biological structures. Virtual screening is divided into structural based screening (docking) and screening using active compounds as templates (ligand based virtual screening). Ligand based screening techniques mainly focus on comparing molecular similarity analyses of compounds with known and unknown moiety, regardless of the methods of the used algorithm. Docking is a computational tool of structure based drug design to predict protein ligand interaction geometries and binding affinities. In this review we provide an overview of the already used ligand based virtual screening and the docking with various databases, filters, scores and applications in the recent research in the pharmaceutical field.
Keywords: Drug Design; Virtual Screening; Docking; Pharmacophore Drug Design; Virtual Screening; Docking; Pharmacophore
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

VYAS, V.; JAIN, A.; JAIN, A.; GUPTA, A. Virtual Screening: A Fast Tool for Drug Design. Sci. Pharm. 2008, 76, 333-360.

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