CICC Web services and Issues

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CICC Web services and Issues

• Jungkee (Jake) Kim
• Community Grids Laboratory

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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

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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
• InfoChems 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 InfoChems SPRESI Web Service

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BCI Clustering URL Service Methods
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Workflow for smile2ClusterPartitionedURL
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Workflow for Toxic Hazard in Verbose
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Diagram of Workflow2
Input/Output
Web Services
Beanshell Scripting