Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811
USA

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The Design and Docking of Virtual Compound Libraries to Structures of Drug Targets

Author(s): Amy C. Anderson, Dennis L. Wright.

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

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Article Details

VOLUME: 1
ISSUE: 1
Year: 2005
Page: [103 - 127]
Pages: 25
DOI: 10.2174/1573409052952279