1. Community Grids Lab CICC Activities Geoffrey Fox, Marlon Pierce Indiana University

2. CGL Contributions to CICC Build Web/Grid services for connecting –Data sources –Applications (simulation, data mining, data assimilation, imaging, etc). –Computing resources –Information services. Third party tool evaluation –Workflow (Taverna) –Grid tools: Globus and Condor (for interacting with TeraGrid) Building standards-based Web portal environments. –OGCE grid portal project –JSR 168 Java standards. –This activity will begin in earnest over the summer.

3. BCI Clustering Service Methods Service MethodDescription InputOutput makebitsGenerateGenerate fingerprints from a SMILES structure SMIstringFingerprint string divkmGenerateCluster fingerprints with Divkmeans SCNstringClustered Hierarchy smile2dkmMakebits + divkmSMIstringClustered Hierarchy optclusGenerateGenerate the best levels in a hierarchy DKMstringBest partition cluster level rnnclusGenerateExtract individual cluster partitions DKMstringIndiv. cluster partitions smile2ClusterPartiti oned Generate a new SMILES structure w/ extra col. SMIstringNew SMILES structure

4. Local Web Service Methods for WWMM of PMR’s Group ServicesDescriptionsInputOutput InChIGoogleSearch an InChI structure through Google inchiBasic type Search result in HTML format InChIServerGenerate InChIversion format An InChI structure OBServerTransform a chemical format to another using Open Babel format inputData outputData options Converted chemical structure string CMLRSSSer ver Generate CMLRSS feed from CML data mol, title description link, source Converted CMLRSS feed of CML data

5. More Services VOTables and related services. General purpose service for manipulating tabular data. Comes with third party tools for parsing, manipulating, displaying data. Includes import tools. Using this as an intermediary for data exchange between data bases. Draw2dUses CDK tools to create 2d images from SDF formatted data. Common Substructure Another CDK service that can be used to calculate the common substructure between two molecules. Other CDK Services See http://www.chembiogrid.org/wiki/index.php/Web_Se rvices_Infrastructure. Based on Dr. Rajarshi Guha’s services. http://www.chembiogrid.org/wiki/index.php/Web_Se rvices_Infrastructure

6. ToxTree Service An open Java source application by Nina Jeliazkova Estimates toxic hazard by applying a decision tree approach. Encodes the Cramer scheme (Cramer G. M., R. A. Ford, R. L. Hall, Estimation of Toxic Hazard - A Decision Tree Approach, J. Cosmet. Toxicol., Vol.16, pp. 255-276, Pergamon Press, 1978) Could be applied to datasets from various compatible file types. We are converting this GUI application to a text- based web service

7. OSCAR3 Service An under-development open Java source application by Peter Murray-Rust group at Cambridge, UK. (Not published yet) Extracts chemical information from either a paragraph of experimental data, or a full paper (e.g. melting points, Rf, infra-red and NMR data, and mass spectral information) Produces an XML instance highlighting the chemical information with an Extensible Stylesheet Language (XSL) file We are attaching SOAP input/output engine for a web service

8. Other Areas of Lab Expertise Distributed messaging systems for web services and other applications. –NaradaBrokering.org –Apache Axis contributions Audio/Video Collaboration –Globalmmcs.org Web Services for Geographical Information Systems –www.crisisgrid.orgwww.crisisgrid.org Web services for information, metadata, and management –HPSearch.org –Opengrids.org