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Tetko IV, Gasteiger J, Todeschini R, et al. Virtual computational chemistry laboratory--design and description. J Comput Aided Mol Des. 2005;19(6):453-63doi: 10.1007/s10822-005-8694-y.
Tetko, I. V., Gasteiger, J., Todeschini, R., Mauri, A., Livingstone, D., Ertl, P., Palyulin, V. A., Radchenko, E. V., Zefirov, N. S., Makarenko, A. S., Tanchuk, V. Y., & Prokopenko, V. V. (2005). Virtual computational chemistry laboratory--design and description. Journal of computer-aided molecular design, 19(6), 453-63. https://doi.org/10.1007/s10822-005-8694-y
Tetko, Igor V, et al. "Virtual computational chemistry laboratory--design and description." Journal of computer-aided molecular design vol. 19,6 (2005): 453-63. doi: https://doi.org/10.1007/s10822-005-8694-y
Tetko IV, Gasteiger J, Todeschini R, Mauri A, Livingstone D, Ertl P, Palyulin VA, Radchenko EV, Zefirov NS, Makarenko AS, Tanchuk VY, Prokopenko VV. Virtual computational chemistry laboratory--design and description. J Comput Aided Mol Des. 2005 Jun;19(6):453-63. doi: 10.1007/s10822-005-8694-y. PMID: 16231203.
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J Comput Aided Mol Des. 2005 Jun;19(6):453-63. doi: 10.1007/s10822-005-8694-y.

Virtual computational chemistry laboratory--design and description.

Journal of computer-aided molecular design

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

Affiliations

  1. Institute of Bioorganic & Petroleum Chemistry, Kyiv, Ukraine. [email protected]

PMID: 16231203 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.

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