Chemical Informatics Cyberinfrastructure

描述(由申请者提供)：印第安纳大学信息学学院将与大学其他单位和外部顾问一起探索新的方法，以帮助发现新的和有用的化合物。充分利用公共数据库中的高通量筛选数据，特别是那些流入美国国立卫生研究院化学和生物数据小分子数据库PubChem的数据，将是其中一项实验的主要目标。总体方法将是利用强大的计算机模拟和 可视化环境，以创建建立在现代分布式服务体系结构上的集成化学信息学网络基础设施。该项目将使用构成网格的新兴的大容量计算机网络、强大的数据存储库和计算机，从而确保不同组件之间的可扩展性、计算效率和互操作性。印第安纳大学化学信息学研究探索性中心的工作将从现有的化学和生物信息学大规模计算努力中吸取教训。它将导致可扩展的数据网格方法和特定的化学数据挖掘工具和应用程序的开发。这些工具和基础设施将在真实的工业和学术科学情况下进行测试，因此该方法可以由执业科学家进行评估。它们将有助于生成一份应由化学信息学技术解决的关键挑战的优先列表。至 为了开发普遍适用和广泛使用的技术，已经组建了一支来自信息学、化学、生物学和计算机科学的研究人员和教育工作者团队。他们将在三个主要领域密切合作：开发化学研究技术，改进化学信息学的教育工作，将项目中学到的经验教训纳入其中，以及将计算机技术应用于实际的化学研究问题，有可能帮助治疗阿尔茨海默病和癌症等疾病。该项目开发的工具将有助于设计一种新的综合科学发现环境，这将极大地加快科学研究的速度。今天的科学研究产生了海量的数据。与健康有关的问题的答案隐藏在这些数据中，信息学的计算机技术可以帮助挖掘这些数据，使所有人受益。

DESCRIPTION (provided by applicant): The Indiana University School of Informatics, in conjunction with other units of the university and external advisors, will explore new approaches to assist in the process of discovering new and useful chemical compounds. Making the best use of High Throughput Screening data from public databases, especially that flowing into PubChem, the NIH's small molecule database of chemical and biological data, will be the main target of one of the experiments. The overall approach will be to utilize powerful computer simulation and visualization environments to create an integrated Chemical Informatics Cyberinfrastructure built on modern distributed service architectures. The project will use the emerging high-capacity computer networks, powerful data repositories, and computers that comprise the Grid, thus ensuring scalability, computational, efficiency, and interoperability among heterogeneous components. The work in IU's Exploratory Center for Cheminformatics Research will extract lessons from existing chemistry and bioinformatics large-scale computing efforts. It will lead to the development of both a scalable data grid approach and specific data-mining tools and applications for chemistry. The tools and infrastructure will be tested in real industry and academic science situations so the approach can be assessed by practicing scientists. They will help generate a prioritized list of critical challenges that should be tackled by cheminformatics techniques. To develop generally applicable and widely usable technologies, a team of researchers and educators from Informatics, Chemistry, Biology and Computer Science has been assembled. They will closely collaborate to work on three major areas: development of the technology for chemistry research, improving the educational efforts in cheminformatics to incorporate the lessons learned in the project, and applying the computer techniques to real chemical research problems with the potential to aid in the treatment of diseases such as Alzheimer's Disease and cancer. The tools developed in this project will contribute to the design of a new kind of integrated scientific discovery environment that will vastly speed up scientific research. Today's scientific research generates huge amounts of data. Answers to health-related problems are buried in those data, and the computer techniques of informatics can help unearth them for the benefit of all.