Title

Virtual high throughput screening (vHTS) – A perspective

Authors

Sangeetha Subramaniam¹, Monica Mehrotra² and Dinesh Gupta^1, *

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.