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Sci. Pharm.
Volume 76
Issue 3
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Review

Virtual Screening: A Fast Tool for Drug Design

by
Vivek VYAS
*,
Anurekha JAIN
,
Avijeet JAIN
and
Arun GUPTA
B. R. Nahata College of Pharmacy, Department of Medicinal Chemistry, Rajiv Gandhi Technical University, Mhow-Neemuch Road 458001 Mandsaur, India
*
Author to whom correspondence should be addressed.
Sci. Pharm. 2008, 76(3), 333-360; https://doi.org/10.3797/scipharm.0803-03
Submission received: 13 March 2008 / Accepted: 4 September 2008 / Published: 6 September 2008
Versions Notes

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

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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. https://doi.org/10.3797/scipharm.0803-03

AMA Style

VYAS V, JAIN A, JAIN A, GUPTA A. Virtual Screening: A Fast Tool for Drug Design. Scientia Pharmaceutica. 2008; 76(3):333-360. https://doi.org/10.3797/scipharm.0803-03

Chicago/Turabian Style

VYAS, Vivek, Anurekha JAIN, Avijeet JAIN, and Arun GUPTA. 2008. "Virtual Screening: A Fast Tool for Drug Design" Scientia Pharmaceutica 76, no. 3: 333-360. https://doi.org/10.3797/scipharm.0803-03

APA Style

VYAS, V., JAIN, A., JAIN, A., & GUPTA, A. (2008). Virtual Screening: A Fast Tool for Drug Design. Scientia Pharmaceutica, 76(3), 333-360. https://doi.org/10.3797/scipharm.0803-03

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