Building Chemical Informatics Grid Indiana Universiy建筑化学信息学网格印第安那大学.ppt

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Building Chemical Informatics Grid Indiana Universiy建筑化学信息学网格印第安那大学.ppt

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Building Chemical Informatics Grid Indiana Universiy建筑化学信息学网格印第安那大学

Building a Chemical Informatics Grid Marlon Pierce Community Grids Laboratory Indiana University Acknowledgments CICC researchers and developers who contributed to this presentation: Prof. Geoffrey Fox, Prof. David Wild, Prof. Mookie Baik, Prof. Gary Wiggins, Dr. Jungkee Kim, Dr. Rajarshi Guha, Sima Patel, Smitha Ajay, Xiao Dong Thanks also to Prof. Peter Murray Rust and the WWMM group at Cambridge University More info: and /wiki. Chemical Informatics and the Grid An overview of the basic problem and solution Chemical Informatics as a Grid Application Chemical Informatics is the application of information technology to problems in chemistry. Example problems: managing data in large scale drug discovery and molecular modeling Building Blocks: Chemical Informatics Resources: Chemical databases maintained by various groups NIH PubChem, NIH DTP Application codes (both commercial and open source) Data mining, clustering Quantum chemistry and molecular modeling Visualization tools Web resources: journal articles, etc. A Chemical Informatics Grid will need to integrate these into a common, loosely coupled, distributed computing environment. Problem: Connecting It Together The problem is defining an architecture for tying all of these pieces into a distributed computing system. A “Grid” How can I combine application codes, web resources, and databases to solve a particular problem that interests me? Specifically, how do I build a runtime environment that can connect the distributed services I need to solve an interesting problem? For academic and government researchers, how can I do all of this in an open fashion? Data and services can come from anywhere That is, I must avoid proprietary infrastructure. NIH Roadmap for Medical Research/ The NIH recognizes chemical and biological information management as critical to medical research. Federally funded high throughput screening centers. 100-200 HTS assays per year on small molecules. 100,000’s of small molecules analyzed D