Chemical Informatics Cyberinfrastructure

描述（由申请人提供）：印第安纳大学信息学院将与大学的其他单位和外部顾问一起探索新的方法，以协助发现新的有用的化合物。充分利用公共数据库中的高通量筛选数据，特别是流入国立卫生研究院化学和生物小分子数据库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和

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.