1. CICC Combines Grid Computing with Chemical Informatics
Chemical Informatics and Cyberinfrastucture Collaboratory
Funded by the National Institutes of Health
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