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Open Access Green möglich sobald Postprint bei der ZB eingereicht worden ist.
Virtual computational chemistry laboratory--design and description.
J. Comput.-Aided Mol. Des. 19, 453-463 (2005)
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
ISSN (print) / ISBN
0920-654X
e-ISSN
1573-4951
Zeitschrift
Journal of Computer-Aided Molecular Design
Quellenangaben
Band: 19,
Seiten: 453-463
Verlag
Springer
Nichtpatentliteratur
Publikationen
Begutachtungsstatus
Peer reviewed