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Virtual computational chemistry laboratory - design and description

机译：虚拟计算化学实验室-设计和说明

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摘要

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.
机译：在各种团体和机构的共同努力下，互联网技术为工具的开发提供了极好的机会。我们已经开发了一个多平台软件系统，虚拟计算化学实验室，http：//www.vcclab.org，使计算化学家能够执行一系列全面的分子指数/特性计算和数据分析。所实现的软件基于三层体系结构，这是在Internet上提供客户端服务器服务的标准技术之一。开发的软件包括几个受欢迎的程序，包括索引生成程序，DRAGON，3D结构生成器，CORINA，预测化学物质的亲脂性和水溶性的程序，ALOGPS等。所有这些程序都在位于欧洲五个国家的主办机构中运行。在本文中，我们回顾了可以用作学术和行业模型原型的已开发系统的主要功能和统计信息。

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