Virtual Computational Chemistry Laboratory VCC-LAB

The overall objective of VCC-LAB project was to develop multi-platform software allowing the computational chemist to perform a comprehensive series of molecular properties calculations and data analysis on Internet. The software is based on three-tier architecture that is becoming widespread to provide client-server services over the world.

The developed software is user-friendly and will allow a simple incorporation of new modules (including proprietary software) developed by other researches. A unique feature of this system allows such modules to run on computers where the software was developed while the calculation results will be available world-wide.

E-DRAGON is the electronic remote version of the well known software DRAGON, which is an application for the calculation of molecular descriptors developed by the Milano Chemometrics and QSAR Research Group. These descriptors can be used to evaluate molecular structure-activity or structure-property relationships, as well as for similarity analysis and highthroughput screening of molecule databases.

VCC-LAB partners include:

  • Institute for Bioinformatics , GSF , Neuherberg (Munich), Germany
  • University of Erlangen-Nürnberg ,Institute for Organic Chemistry, Computer-Chemie-Centrum , Erlangen, Germany
  • Milano Chemometrics and QSAR Research Group, Department of Environmental Sciences, Università di Milano – Bicocca , Milano, Italy
  • Novartis Pharma AG , Cheminformatics, Basel, Switzerland
  • Centre for Molecular Design , Portsmouth and ChemQuest, UK
  • Moscow State University, Division of Organic Chemistry , Moscow, Russia
  • Institute of Bioorganic Chemistry & Petrochemistry, Biomedical Department, Kyiv, Ukraine
  • Institute for Applied System Analysis , Laboratory of Applied Nonlinear Analysis, Kyiv, Ukraine