Current Drug Targets

Francis J. Castellino
Kleiderer-Pezold Professor of Biochemistry
Director, W.M. Keck Center for Transgene Research
Dean Emeritus, College of Science
230 Raclin-Carmichael Hall, University of Notre Dame
Notre Dame, IN 46556
USA

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Portals and Web-Based Resources for Virtual Screening

Author(s): Jens Krüger, Philipp Thiel, Ivan Merelli, Richard Grunzke, Sandra Gesing.

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Abstract:

Virtual screening for active compounds has become an essential step within the drug development pipeline. The computer based prediction of compound binding modes is one of the most time and cost efficient methods for screening ligand libraries and enrich results of potential drugs. Here we present an overview about currently available online resources regarding compound databases, docking applications, and science gateways for drug discovery and virtual screening, in order to help structural biologists in choosing the best tools for their analysis. The appearance of the user interface, authentication and security aspects, data management, and computational performance will be discussed. We anticipate a broad overview about currently available solutions, guiding computational chemists and users from related fields towards scientifically reliable results.

Keywords: Molecular docking, portals, reproducible science, science gateways, virtual screening, workflows.

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Article Details

VOLUME: 17
ISSUE: 14
Year: 2016
Page: [1649 - 1660]
Pages: 12
DOI: 10.2174/1389450117666160201105806
Price: $58