Chemical Informatics and Cyberinfrastructure Collaboratory
Quarterly meeting
Friday, June 23, 2006, 8:30 AM - 1:00 PM
Eigenmann Conference Room 921
8:30-11:15 AM: Updates on Projects
8:30-9:00 AM
- Link to Mookie Baik's slides on the Wiki
- Quantum Simulation Database [Mookie, Melanie]
9:00-9:45 AM
- Link to David Wild's slides on the Wiki
- Web Service Infrastructure [David]
- Workflows [David]
- Data Mining of DTP Database [David]
- Visualization and Interaction Tools [David]
- Methods [David]
- Outreach [David]
9:45-10:30 AM
- BCI, ToxTree, and Other Services [Jake's slides]
- VOTables [Sima's slides]
- Portal [Smitha's slides]
10:30-11:00 AM
- Distributed Drug Discovery Project (DDD) [Deepthi's slides]
- Workflow Automation [Malika's slides]
- Adapting BIOFACETS to Chemical Informatics Databases [Malika's slides]
11:00-11:15
- R engine as part of the workflow - a lot of this is done since I have recently updated the CDK-R interface so reusing that code as part of the web services should probably be easy. Also we can look at Rserve and decide which route to go [Rajarshi]
- .Net 'agent' style web service client. Currently I have some idea of how to access WS's. The challenge is in providing the NLP features to handle email-based requests [Rajarshi]
- Allow Taverna workflows to be accessed as a monolithic webservice - I'm not sure whether this is already being done by Marlon and his group
11:15-12:00 Points for Discussion
- Portal requirements and priorities
- Workflow status and suggestions, particularly one involving Mookie's code and database
- Services for IUPUI databases
- Use of OEChem and potential for NIH buyout
- Joint workshop with MACE
- Open Source Chemistry Analysis Project (OSCAR) [Rajarshi is interested in looking at OSCAR for use in a molecule similarity + document similarity approach to classification/clustering.]
- InfoChem's SPRESI Web Service
- Jake Chen has founded a company in Indianpolis called MedeoLinx. The company is developing tools for systems biology and particularly mining protein interaction networks for biological targets. There seems to be some definite links with our work and he would be interested in contributing to our next grant application in whatever way might be helpful. Jake will come to Bloomington on July 12th to talk further. If you'd like to meet with him let David Wild know what time you're available that day. He was also interested in our workshop with Lilly and MACE, so I think we should invite him to that too (in fact it was John Reynders who let him know about what we're doing)
- Action items from the NIH meeting
12:00-1:00 PM: Six-Months Out--Where to put most of our efforts between now and then
- Rajarshi thinks it's very important that we not only demonstrate a working sequence of web services, but also are able to highlight some work on an application of the workflows/webservices to a target. This assumes that the grant application would be enhanced if we can show that the workflows and webservices are useful in real world applications. To that end has there been discussion with Prof Zhang as to kinase ligands (or targets for which he'd be interested in ligands)?
- Six-Month Outlook [David]
- Six-Month Outlook [Geoffrey]