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Tetko, I.V. ; Gasteiger, J.* ; Todeschini, R.* ; Mauri, A.* ; Livingstone, D.* ; Ertl, P.* ; Palyulin, V.* ; Radchenko, E.* ; Zefirov, N.S.* ; Makarenko, A.S.* ; Tanchuk, V.Y.* ; Prokopenko, V.V.*

Virtual computational chemistry laboratory--design and description.

J. Comput.-Aided Mol. Des. 19, 453-463 (2005)
Open Access Green möglich sobald Postprint bei der ZB eingereicht worden ist.
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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Publikationstyp Artikel: Journalartikel
Dokumenttyp Wissenschaftlicher Artikel
Schlagwörter on-line analysis; physico-chemical property predictions; indices calculation; model generation and validation; drug design
Sprache englisch
Veröffentlichungsjahr 2005
HGF-Berichtsjahr 0
ISSN (print) / ISBN 0920-654X
e-ISSN 1573-4951
Zeitschrift Journal of Computer-Aided Molecular Design
Quellenangaben Band: 19, Heft: , Seiten: 453-463 Artikelnummer: , Supplement: ,
Verlag Springer
Begutachtungsstatus Peer reviewed
Institut(e) Institute of Bioinformatics and Systems Biology (IBIS)
POF Topic(s) 30505 - New Technologies for Biomedical Discoveries
Forschungsfeld(er) Enabling and Novel Technologies
PSP-Element(e) G-503700-001
Erfassungsdatum 2005-12-31
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