ChIN简介页:VCCLAB (Virtual Computational Chemistry Laboratory)
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VCCLAB (Virtual Computational Chemistry Laboratory)



     The VCCLAB is a collaborative project funded by INTAS (2001-2004). This project is based on collaboration that was established in the previous INTAS 95-0060 and INTAS-OPEN 97-168 grants. The overall objective of the project is 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 will be based on three-tier architecture that is becoming widespread to provide client-server services over the world. The developed software will be user-friendly and will provide on-line calculation of ca. 1,200 different topological indices and six data analysis methods.

The VCCLAB site provides free on-line calculations using a number of software tools:

  • ALOGPS 2.1* program to predict lipophilicity and aqueous solubility of molecules

  • ASNN* Associative Neural Network calculates highly predictive non-linear neural network models

  • E-BABEL is molecular structure information interchange hub based on OpenBabel

  • PNN Polynomial Neural Network produces clearly interpretable analytical non-linear models

  • PCLIENT generates more than 3000 descriptors

  • E-DRAGON calculates DRAGON molecular indices

  • PLS Partial List Squares implements original two-step descriptors selection procedure

  • UFS Unsupervised Forward Selection produces a reduced data set that contains no redundancy and a minimal amount of multicollinearity

  • *standalone version is also available and it is free for academic and
    non for profit organizations.

    The VCCLAB comprises contributions from the following organisations:

    University of Lausanne/Institute for Bioinformatics, GSF, Neuherberg (Munich), Germany (Dr. I.V. Tetko, coordinator)
    University of Erlangen-Nürnberg, Computer-Chemie-Centrum, Erlangen, Germany (Prof. J. Gasteiger)
    Milano Chemometrics and QSAR Research Group, Università di Milano - Bicocca, Milano, Italy (Prof. R. Todeschini)
    Novartis Pharma AG, Cheminformatics, Basel, Switzerland (Dr. P. Ertl)
    Centre for Molecular Design, University of Portsmouth and ChemQuest, UK (Prof. D.J. Livingstone)
    Moscow State University, Division of Organic Chemistry, Moscow, Russia (Dr. V.A. Palyulin)
    Institute of Bioorganic Chemistry & Petrochemistry, Biomedical Department, Kyiv, Ukraine (Dr. V.Yu. Tanchuk)
    Institute for Applied System Analysis, Laboratory of Applied Nonlinear Analysis, Kyiv, Ukraine (Dr. T.I. Aksyonova)

    Summary by 李晓霞 on 2006-01-09

    Last updated by 李晓霞 on 2006-05-29

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