New Methodologies for Ligand-Based Virtual Screening

Authors: Stahura, Florence L.; Bajorath, Jürgen

Source: Current Pharmaceutical Design, Volume 11, Number 9, April 2005 , pp. 1189-1202(14)

Publisher: Bentham Science Publishers

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Abstract:

Computational screening of compound databases has become increasingly popular in pharmaceutical research. Virtual screening approaches can roughly be divided into target structure-based screening (often referred to as docking) and screening using active compounds as templates (ligand-based virtual screening). Ligand-based screening techniques essentially focus on comparative molecular similarity analysis of compounds with known and unknown activity, regardless of the methods or algorithms used. In this review, we first provide an overview of widely used ligand-based virtual screening approaches including various database filters and then discuss recent trends in this field and new methodological developments.

Keywords: virtual screening; ligand-based design; compound filtering; molecular similarity; compound classification; activity-based selection; database filtering; hit identification

Document Type: Review article

DOI: http://dx.doi.org/10.2174/1381612053507549

Affiliations: 1: Chair of Life Science Informatics, B-IT Intl. Center for Information Technology, University of Bonn, Gorresstrabe 13, D-53113 Bonn.

Publication date: 2005-04-01

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Current Pharmaceutical Design publishes timely in-depth reviews covering all aspects of current research in rational drug design. Each issue is devoted to a single major therapeutic area. A Guest Editor who is an acknowledged authority in a therapeutic field has solicits for each issue comprehensive and timely reviews from leading researchers in the pharmaceutical industry and academia.

Each thematic issue of Current Pharmaceutical Design covers all subject areas of major importance to modern drug design, including: medicinal chemistry, pharmacology, drug targets and disease mechanism.