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PubMed · 16231203

Virtual computational chemistry laboratory--design and description.

Igor V Tetko·Johann Gasteiger·Roberto Todeschini·Andrea Mauri·David Livingstone·Peter Ertl·Vladimir A Palyulin·Eugene V Radchenko·Nikolay S Zefirov·Alexander S Makarenko·Vsevolod Yu Tanchuk·Volodymyr V Prokopenko
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Abstract

Internet technology offers an excellent opportunity for the development of tools by the cooperative effort of various groups and institutions. We have developed a multi-platform software system, Virtual Computational Chemistry Laboratory, http://www.vcclab.org, allowing the computational chemist to perform a comprehensive series of molecular indices/properties calculations and data analysis. The implemented software is based on a three-tier architecture that is one of the standard technologies to provide client-server services on the Internet. The developed software includes several popular programs, including the indices generation program, DRAGON, a 3D structure generator, CORINA, a program to predict lipophilicity and aqueous solubility of chemicals, ALOGPS and others. All these programs are running at the host institutes located in five countries over Europe. In this article we review the main features and statistics of the developed system that can be used as a prototype for academic and industry models.

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Computer SimulationDrug DesignInternetModels, ChemicalSoftwareJournal ArticleResearch Support, Non-U.S. Gov't

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Igor V Tetko, Johann Gasteiger, Roberto Todeschini, Andrea Mauri, David Livingstone, Peter Ertl, Vladimir A Palyulin, Eugene V Radchenko, Nikolay S Zefirov, Alexander S Makarenko, Vsevolod Yu Tanchuk, Volodymyr V Prokopenko. 2005. Virtual computational chemistry laboratory--design and description.. https://doi.org/10.1007/s10822-005-8694-y

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