CICC Combines Grid Computing with Chemical Informatics Chemical Informatics and Cyberinfrastucture Collaboratory Funded by the National Institutes of Health www.chembiogrid.org CICC CICC CICC Combines Grid Computing with Chemical Informatics Large Scale Computing Challenges Science and Cyberinfrastructure CICC is an NIH funded project to support the chemical informatics needs of High Throughput Screening Centers. The NIH is creating a data deluge of publicly available data on potential new drugs. Chemical Informatics is a non-traditional area of high performance computing, but rapidly growing public data archives introduce challenging new large-scale computing problems. NIH PubMed Database OSCAR Text Analysis Cluster Grouping Toxicity Filtering Docking . Initial 3D Structure Calculation OSCAR-mined molecular signatures can be clustered, filtered for toxicity, and docked onto larger proteins. These are classic “pleasingly parallel” tasks. Top-ranking docked molecules can be further examined for drug potential. Chemical informatics text analysis programs such as Cambridge University’s OSCAR can process 100,000’s of abstracts of online journal articles to extract chemical signatures of potential drugs. Molecular Mechanics Calculations CICC supports the NIH mission by combining state of the art chemical informatics techniques with World class high performance computing at IU National-scale computing resources (TeraGrid) Internet standard web services International activities for service orchestration Open distributed computing infrastructure for scientists world wide Big Red (and the TeraGrid) will enable us to perform time consuming, multi-staged Quantum Chemistry calculations on all of PubMed and PubChem. Results go back to public databases that are freely accessible by the international scientific community. NIH PubChem Database Quantum Mechanics Calculations IU’s Varuna Database POVRay Parallel Rendering Indiana University Department of Chemistry, School of Informatics, and Pervasive Technology Laboratories