July 2006 Goals

From Chemical Informatics and Cyberinfrastructure Collaboratory

Contents 1 Web Services Operational 1.1 Local Indiana Services 1.2 External services accessible 2 Workflows 3 Education Goals 4 Outreach Goals

Web Services Operational

For more information and WSDL, see Web Service Infrastructure page.

Local Indiana Services

• Docking
• 2D-3D Conversion
• Compoud Filter
• Fingerprint Generator
• Cluster Analysis (Divkmeans)
• VOTables services - add columns, table join
• Add a column to an existing VOTables file
• PMR InChI generation
• PMR InChI Google search

External services accessible

• CDK Similarity search
• CDK Fingerprint generation
• CDK Property Calculation

Workflows

• NIH data mining dataflow including retrieval from local NIH DTP database, scientifically-relevant computation using available web services, and visualization of results

Education Goals

• I533 Seminar course on Chem Informatics topics, with practical involvement of students in CICC research
• 3 new Chemical Informatics PhD students
• Introductory Chemical & Bioinformatics course for non-science majors
• Establish Fall Introductory Chemical Informatics course given by distance education (I571), including students from industry
• Establish Certficate in Chemical Informatics, targeted to Industry

Outreach Goals

For more information see Conferences and Publications

• Presentation to Microsoft eScience in August 2006
• Organize Industry Day for the fall, potentially as an adjunct to Lilly Integrative Informatics conference
• Create active collaboration with Lilly (Tom Doman, Yue Webster...)
• Make initial link with CAS for examining ways to add value to PubChem in a commercially viable way
• Forge connection with an MLI screening center
• Forge connection with School of Medicine