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Virtual target screening to rapidly identify potential protein targets of natural products in drug discovery

1 Department of Chemistry, University of South Florida, Tampa, FL 33620, USA;
2 Center for Molecular Diversity in Drug Design, Discovery and Delivery, University of South Florida, Tampa, FL 33620, USA;
3 Virtual Screening and Molecular Modeling Core, H. Lee Moffitt Cancer Center & Research Institute, Tampa, FL 33612, USA;
4 Department of Cell Biology, Microbiology, and Molecular Biology, University of South Florida, Tampa, FL 33620, USA;
5 The Center for Drug Discovery and Innovation (CDDI), University of South Florida, Tampa, FL 33620, USA

Special Issues: Advances in Drug Screening: Emergence of Computational Methods to Identify Molecular Targets for Natural Products

Inherent biological viability and diversity of natural products make them a potentially rich source for new therapeutics. However, identification of bioactive compounds with desired therapeutic effects and identification of their protein targets is a laborious, expensive process. Extracts from organism samples may show desired activity in phenotypic assays but specific bioactive compounds must be isolated through further separation methods and protein targets must be identified by more specific phenotypic and in vitro experimental assays. Still, questions remain as to whether all relevant protein targets for a compound have been identified. The desire is to understand breadth of purposing for the compound to maximize its use and intellectual property, and to avoid further development of compounds with insurmountable adverse effects. Previously we developed a Virtual Target Screening system that computationally screens one or more compounds against a collection of virtual protein structures. By scoring each compound-protein interaction, we can compare against averaged scores of synthetic drug-like compounds to determine if a particular protein would be a potential target of a compound of interest. Here we provide examples of natural products screened through our system as we assess advantages and shortcomings of our current system in regards to natural product drug discovery.
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1. The Florida Center of Excellence in Drug Discovery and Innovation (CDDI) is described at: http://www.research.usf.edu/cddi/drugdiscovery/resources.asp.

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Copyright Info: © 2014, Wayne C. Guida, Wesley H. Brooks, et al., licensee AIMS Press. This is an open access article distributed under the terms of the Creative Commons Attribution Licese (http://creativecommons.org/licenses/by/4.0)

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