Journal of Computer-Aided Molecular Design

, Volume 19, Issue 6, pp 453–463

Virtual Computational Chemistry Laboratory – Design and Description

Authors

    • Institute of Bioorganic & Petroleum Chemistry
    • Institute for Bioinformatics, GSF-Forschungszentrum für Umwelt und Gesundheit, GmbH
  • Johann Gasteiger
    • University of Erlangen-Nürnberg, Computer-Chemie-Centrum, D-91052
  • Roberto Todeschini
    • Milano Chemometrics and QSAR Research Group, Department of Environmental SciencesUniversità di Milano – Bicocca
  • Andrea Mauri
    • Milano Chemometrics and QSAR Research Group, Department of Environmental SciencesUniversità di Milano – Bicocca
  • David  Livingstone
    • Centre for Molecular Design
  • Peter Ertl
    • Novartis Institute for BioMedical Research
  • Vladimir A. Palyulin
    • Department of ChemistryMoscow State University
  • Eugene V. Radchenko
    • Department of ChemistryMoscow State University
  • Nikolay S. Zefirov
    • Department of ChemistryMoscow State University
  • Alexander S. Makarenko
    • Institute of Applied System Analysis
  • Vsevolod Yu. Tanchuk
    • Institute of Bioorganic & Petroleum Chemistry
  • Volodymyr V. Prokopenko
    • Institute of Bioorganic & Petroleum Chemistry
Article

DOI: 10.1007/s10822-005-8694-y

Cite this article as:
Tetko, I.V., Gasteiger, J., Todeschini, R. et al. J Comput Aided Mol Des (2005) 19: 453. doi:10.1007/s10822-005-8694-y

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 AnalysisPhysico-chemical Property PredictionsIndices CalculationModel Generation and validationdrug design

Copyright information

© Springer 2005