title: Virtual computational chemistry laboratory--design and description.
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.
authors.affiliation: Institute of Bioorganic & Petroleum Chemistry, Kyiv, Ukraine. itetko@vcclab.org
authors.forename: Igor V
authors.initials: IV
authors.lastname: Tetko
authors.forename: Johann
authors.initials: J
authors.lastname: Gasteiger
authors.forename: Roberto
authors.initials: R
authors.lastname: Todeschini
authors.forename: Andrea
authors.initials: A
authors.lastname: Mauri
authors.forename: David
authors.initials: D
authors.lastname: Livingstone
authors.forename: Peter
authors.initials: P
authors.lastname: Ertl
authors.forename: Vladimir A
authors.initials: VA
authors.lastname: Palyulin
authors.forename: Eugene V
authors.initials: EV
authors.lastname: Radchenko
authors.forename: Nikolay S
authors.initials: NS
authors.lastname: Zefirov
authors.forename: Alexander S
authors.initials: AS
authors.lastname: Makarenko
authors.forename: Vsevolod Yu
authors.initials: VY
authors.lastname: Tanchuk
authors.forename: Volodymyr V
authors.initials: VV
authors.lastname: Prokopenko
mesh_terms: D003198:Computer Simulation; D015195:Drug Design; D020407:Internet; D008956:Models, Chemical; D012984:Software