Authors: Amy C. Anderson; Dennis L. Wright

Source: Current Computer - Aided Drug Design, Volume 1, Number 1, January 2005 , pp. 103-127(25)

Publisher: Bentham Science Publishers

Abstract:

This review provides a detailed analysis of the use of virtual library screening (VLS) in the drug discovery process. The first part is intended as a larger overview of the integrated VLS process. Small molecule and target macromolecule considerations will be described separately and will be subsequently integrated in a discussion of docking, scoring and evaluation. The second half of the review will focus on recent case studies that use VLS as part of an integrated drug discovery program. The case studies will illustrate the range of possible targets in VLS, provide an account of inclusive methodology and reveal the expectations for realistic goals. Recent efforts provide compelling evidence that VLS is successful when practiced in an integrated fashion involving synthetic, structural and computational expertise.

Keywords: virtual screening; structure-based drug design; library design; drug discovery; diversity; filtering; ligand binding; docking

Document Type: Review article

DOI: http://dx.doi.org/10.2174/1573409052952279

Affiliations: 1: Department of Chemistry, Dartmouth College, Hanover, NH 03755, USA.

Publication date: 2005-01-01

More about this publication?

• Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, etc., providing excellent rationales for drug development.

Related content

• In this: publication
• By this: publisher
• In this Subject: Computer Science ,  Pharmacology
• By this author: Amy C. Anderson ;  Dennis L. Wright

Website © Publishing Technology. Article copyright remains with the publisher, society or author(s) as specified within the article.

• Terms and conditions
• Privacy policy
• Information for advertisers