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首页> 外文会议>International Conference on Parallel and Distributed Processing Techniques and Applications(PDPTA'04) v.2; 20040621-20040624; Las Vegas,NV; US >OpenMolGRID: Molecular Science and Engineering in a Grid Context
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OpenMolGRID: Molecular Science and Engineering in a Grid Context

机译：OpenMolGRID：网格环境中的分子科学与工程

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摘要

Modern approaches to chemistry and pharmacology deal with large-scale molecular design problems. The molecular design is essentially based on data warehousing and data mining. Data warehousing techniques are needed to collect relevant data from distributed and heterogeneous databases. Data mining techniques are used to build predictive quantitative structure-property and activity relationship models. Increasingly, the computational resources (databases and analysis and modeling programs) needed for molecular engineering are geographically distributed. Grid technology offers a framework to build distributed molecular engineering systems. The OpenMolGRID project is focused on integrating existing software modules into a Grid infrastructure, and on making a solid foundation for next step molecular engineering tools. This involves the design of a seamless and unified user interface and the provision of adapters to make software Grid-aware. The system will be used to develop prototype applications for the generation of molecular structures with given chemical properties or biological activities. It will be intensively tested by academic and industrial users on real applications (multi-drug resistance, G-protein-coupled receptors activity, and toxicity).
机译：化学和药理学的现代方法处理大规模的分子设计问题。分子设计基本上基于数据仓库和数据挖掘。需要数据仓库技术来从分布式数据库和异构数据库收集相关数据。数据挖掘技术用于构建预测性的定量结构-属性和活动关系模型。分子工程所需的计算资源（数据库以及分析和建模程序）越来越多地地理分布。网格技术提供了构建分布式分子工程系统的框架。 OpenMolGRID项目的重点是将现有软件模块集成到Grid基础架构中，并为下一步的分子工程工具奠定坚实的基础。这涉及无缝和统一用户界面的设计，以及提供适配器以使软件具有网格意识。该系统将用于开发原型应用，以产生具有给定化学性质或生物活性的分子结构。学术界和工业界用户将在实际应用（多药耐药性，G蛋白偶联受体活性和毒性）方面进行严格测试。

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