Journal of Computer-Aided Molecular Design

, Volume 19, Issue 6, pp 453–463

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
Article

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.

Keywords

On-line Analysis Physico-chemical Property Predictions Indices Calculation Model Generation and validation drug design 

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Copyright information

© Springer 2005

Authors and Affiliations

  • Igor V. Tetko
    • 1
    • 2
  • Johann Gasteiger
    • 3
  • Roberto Todeschini
    • 4
  • Andrea Mauri
    • 4
  • David  Livingstone
    • 5
  • Peter Ertl
    • 6
  • Vladimir A. Palyulin
    • 7
  • Eugene V. Radchenko
    • 7
  • Nikolay S. Zefirov
    • 7
  • Alexander S. Makarenko
    • 8
  • Vsevolod Yu. Tanchuk
    • 1
  • Volodymyr V. Prokopenko
    • 1
  1. 1.Institute of Bioorganic & Petroleum ChemistryKyivUkraine
  2. 2.Institute for Bioinformatics, GSF-Forschungszentrum für Umwelt und Gesundheit, GmbHNeuherbergGermany
  3. 3.University of Erlangen-Nürnberg, Computer-Chemie-Centrum, D-91052ErlangenGermany
  4. 4.Milano Chemometrics and QSAR Research Group, Department of Environmental SciencesUniversità di Milano – BicoccaMilanoItaly
  5. 5.Centre for Molecular DesignPortsmouth and ChemQuestUK
  6. 6.Novartis Institute for BioMedical ResearchBaselSwitzerland
  7. 7.Department of ChemistryMoscow State UniversityMoscowRussia
  8. 8.Institute of Applied System AnalysisKyivUkraine

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