Chemical Informatics Cyberinfrastructure (RMI)

描述（由申请人提供）：信息学的印第安纳州大学学院，与大学和外部顾问的其他单位一起，将探索新的方法，以协助发现新的和有用的化合物的过程。充分利用公共数据库中的高通量筛选数据，特别是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，将是其中一个实验的主要目标。总体方法将是利用强大的计算机模拟， 可视化环境，以创建基于现代分布式服务架构的集成化学信息学网络基础设施。该项目将使用新兴的高容量计算机网络、强大的数据存储库和构成网格的计算机，从而确保异构组件之间的可扩展性、计算效率和互操作性。IU化学信息学研究探索中心的工作将从现有的化学和生物信息学大规模计算工作中汲取经验教训。它将导致开发一个可扩展的数据网格方法和具体的数据挖掘工具和化学应用。这些工具和基础设施将在真实的行业和学术科学环境中进行测试，以便实践科学家可以评估该方法。它们将有助于产生一个优先考虑的关键挑战清单，这些挑战应该通过化学信息学技术来解决。到 为了开发普遍适用和广泛使用的技术，已经组建了一个由信息学、化学、生物学和计算机科学的研究人员和教育工作者组成的团队。他们将密切合作，在三个主要领域开展工作：化学研究技术的发展，改善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，并将计算机技术应用于真实的化学研究问题，以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型的综合科学发现环境，从而大大加快科学研究的速度。今天的科学研究产生了大量的数据。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答案，造福于所有人。

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.