Virtual Computational Chemistry Laboratory--design and Description

Overview

Journal J Comput Aided Mol Des

Publisher Springer

Specialties Biomedical Engineering
Molecular Biology

Date 2005 Oct 19

PMID 16231203

Citations 320

Authors

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

Soon will be listed here.

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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