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Title

 

 

 

 

 

Virtual high throughput screening (vHTS) A perspective

 

Authors

 

Sangeetha Subramaniam1, Monica Mehrotra2 and Dinesh Gupta1, *

 

Affiliation

 

 

1Structural and Computational Biology Group, International Center for Genetic Engineering and Biotechnology (ICGEB), New Delhi; 2Department of Computer Science, Jamia Millia Islamia University, New Delhi

 

Email

 

dinesh@icgeb.res.in; * Corresponding author

 

Article Type

 

Views & Challenges

 

Date

 

received July 30, 2008; accepted August 30, 2008; published September 08, 2008

 

Abstract

With the exponential rise in the number of viable novel drug targets, computational methods are being increasingly applied to accelerate the drug discovery process. Virtual High Throughput Screening (vHTS) is one such established methodology to identify drug candidates from large collection of compound libraries. Although it complements the expensive and time consuming High Throughput Screening (HTS) of compound libraries, vHTS possess inherent challenges. The successful vHTS requires the careful implementation of each phase of computational screening experiment right from target preparation to hit identification and lead optimization. This article discusses some of the important considerations that are imperative for designing a successful vHTS experiment.

 

Keywords

 

 

virtual high throughput screening; receptor based and ligand based screening; homology models; chemical databases; ADME filters; toxicity filters

 

Citation

 

Subramaniam et al., Bioinformation 3(1): 14-17 (2008)

 

Edited by

 

P. Kangueane

 

ISSN

 

0973-2063

 

Publisher

 

Biomedical Informatics

License

 

 

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.