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CICC Web services and Issues

CICC Web services and Issues. Jungkee (Jake) Kim Community Grids Laboratory. CICC Web Services I. BCI Clustering Provides Bernard Chemical Information (BCI) clustering packages A module of the workflow for HTS data organization and flagging Status:

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CICC Web services and Issues

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  1. CICC Web services and Issues Jungkee (Jake) Kim Community Grids Laboratory

  2. CICC Web Services I • BCI Clustering • Provides Bernard Chemical Information (BCI) clustering packages • A module of the workflow for HTS data organization and flagging • Status: • Added URL output support to the previous solid prototype (Multi-user durable) • Taverna Beanshell Scripting for data format adjusting (e.g. Filtering out the head part listing column names) • To do: Evaluating the URI(URL) based workflow design • ToxTree • Estimates toxic hazard by applying a decision tree approach • A module of the workflow for HTS data organization and flagging • Status: A test prototype producing the level of toxicity in a brief or verbose explanation against a SMILE structure • To do: • Refining the Web service for cluster input and external property support • The Taverna Beanshell scripting for data merging not used in some modules

  3. CICC Web Services II • Workflow for HTS data organization and flagging • Demonstrates how screening data can be flagged and organized for human analysis • Status: Individual modules except the visualization are in prototype • To do: • Defining at least XML schema or DTD for the workflow data (at most the Ontology) • Redefining current workflow model to reflect the new feature of Taverna 1.4 supporting complex data structures and the provenance plugin • Other Planed Web Services • Open Source Chemistry Analysis Routines (OSCAR) • Extracts chemical information from text and produces an XML instance highlighting the chemical information • A module of the PMR workflow • Status: OSCAR3 is available and works fine as a Java application • To do: Studying XML instances for extracting chemical names • InfoChem’s SPRESI Web Service • Provides access to the SPRESI molecule database • Status: Perl scripts for accessing SPRESI Web Service • To do: Developing a Web service wrapper to utilize InfoChem’s SPRESI Web Service

  4. BCI Clustering URL Service Methods

  5. Workflow for smile2ClusterPartitionedURL

  6. Workflow for Toxic Hazard in Verbose

  7. Diagram of Workflow2 Input/Output Web Services Beanshell Scripting

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