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Virtual Computational Chemistry Laboratory – Design and Description

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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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Authors and Affiliations

  1. Institute of Bioorganic & Petroleum Chemistry, Kyiv, Ukraine

    Igor V. Tetko, Vsevolod Yu. Tanchuk & Volodymyr V. Prokopenko

  2. Institute for Bioinformatics, GSF-Forschungszentrum für Umwelt und Gesundheit, GmbH, Ingolstädter Landstraße 1, D-85764, Neuherberg, Germany

    Igor V. Tetko

  3. University of Erlangen-Nürnberg, Computer-Chemie-Centrum, D-91052, Erlangen, Germany

    Johann Gasteiger

  4. Milano Chemometrics and QSAR Research Group, Department of Environmental Sciences, Università di Milano – Bicocca, Milano, Italy

    Roberto Todeschini & Andrea Mauri

  5. Centre for Molecular Design, Portsmouth and ChemQuest, UK

    David Livingstone

  6. Novartis Institute for BioMedical Research, Cheminformatics, Basel, Switzerland

    Peter Ertl

  7. Department of Chemistry, Moscow State University, Moscow, Russia

    Vladimir A. Palyulin, Eugene V. Radchenko & Nikolay S. Zefirov

  8. Institute of Applied System Analysis, Kyiv, Ukraine

    Alexander S. Makarenko

Authors
  1. Igor V. Tetko
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  2. Johann Gasteiger
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  3. Roberto Todeschini
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  4. Andrea Mauri
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  5. David Livingstone
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  6. Peter Ertl
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  7. Vladimir A. Palyulin
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  8. Eugene V. Radchenko
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  9. Nikolay S. Zefirov
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  10. Alexander S. Makarenko
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  11. Vsevolod Yu. Tanchuk
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  12. Volodymyr V. Prokopenko
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Corresponding author

Correspondence to Igor V. Tetko.

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Tetko, I.V., Gasteiger, J., Todeschini, R. et al. Virtual Computational Chemistry Laboratory – Design and Description. J Comput Aided Mol Des 19, 453–463 (2005). https://doi.org/10.1007/s10822-005-8694-y

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  • DOI: https://doi.org/10.1007/s10822-005-8694-y

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