DavidWildUpdateMar07
From Chemical Informatics and Cyberinfrastructure Collaboratory
Contents |
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Mashups and Tools
- PubChemSR
- Pub3D
- PubDock web interface
- PubDock Chimera interface
- PubDock data mining interface
- Kemo
- NIH DTP Cancer Cell Line Activity Predictor
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Workflows and workflow tools
| Package | Used with our services? | Notes |
|---|---|---|
| Taverna | Yes | Free, open source, escience. Clunky, no execution or data environment |
| Pipeline Pilot | Yes | Commercial, expensive, widely used in pharma industry |
| Xbaya / LEAD | Yes | Indiana meterology environment. Excellent execution and data environment. Needs schemas, questions about reliability. Supports BPEL |
| Knime | N/A | Comes complete with chemoinformatics functionality. No ability to add web services to existing modules |
| VisTrails | No | Developed by visualization community, can work with web services. Apparently hard to install |
| Yahoo Pipes | Partial | Popularization of workflows, RSS applications |
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Outreach / Making it useful for Chemists
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Outreach activities
- Offers of letters of support from
- Lilly
- Pfizer
- Abbott Labs
- Microsoft
- can we get quotes too?
- Activities
- ACS presentations
- Organizing committee of Sheffield Conference 2007
- Tools for HTS data analysis
- Usability
- Ontologies & Semantic Web
- Flagging and Tagging / Folksonomies
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Education and Web
- Booming distance education / graduate certificate program
- Local BS/MS/PhD
- Worldwide recognition - DDT publication
- Pubchem workshop, Jan 26 2007
- Education advisory board
- Training other centers / screening centers
- Chembiogrid website brought up to date
- Educational materials available
