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Richter Lars, Pharmacoinformatics Research Group, University of Vienna

Academia use cases : 1. Implementation of Open PHACTS API into MOE 2. Implementation of Open PHACTS API into Google Spreadsheet. Richter Lars, Pharmacoinformatics Research Group, University of Vienna 6th Open PHACTS Community Workshop. Structure of presentation.

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Richter Lars, Pharmacoinformatics Research Group, University of Vienna

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  1. Academiausecases:1. Implementationof Open PHACTS API into MOE 2. Implementationof Open PHACTS API into Google Spreadsheet Richter Lars, Pharmacoinformatics Research Group, University of Vienna 6th Open PHACTS Community Workshop

  2. Structure of presentation • 1. Implementation of Open PHACTS API into MOE • Intro MOE • PresentationofApp‘sfunctionality • Presentationoftheunderlyingcode • Concludingremarks • 2. Implementation of Open PHACTS API into Google Spreadsheet • Intro Google Spreadsheet • PresentationofApp‘sfunctionality • Presentationoftheunderlyingcode • Concludingremarks

  3. Structure of presentation • 1. Implementation of Open PHACTS API into MOE • Intro MOE • PresentationofApp‘sfunctionality • Presentationoftheunderlyingcode • Concludingremarks • 2. Implementation of Open PHACTS API into Google Spreadsheet • Intro Google Spreadsheet • PresentationofApp‘sfunctionality • Presentationoftheunderlyingcode • Concludingremarks

  4. Intro MOE • MOE (Molecular Operating Environment) • Fullyintegrateddrugdiscoverysoftwarepackage • Structure-Based Design • Cheminformaticsand QSAR • Pharmacophore Design • Molecular Modeling andSimulations, … • Widelyused in UniVieresearchgroup • Central workbenchforthegroup • SVL (Scientific Vector Language) • Programming languagebuiltinto MOE • makes MOE customizable • Add newtools • Adaptexistingtools

  5. Standard routine OpenPHACTS-MOE Import datadirectlyinto MOE bytarget ID input • Get all pharmacologicaldatafor a proteintarget. • collectpharmacologicaldatafromvarioussources • Publications • Public databases • Bring them in coherentformat • Merge different sources • Import datainto MOE

  6. Structure of presentation • 1. Implementationof Open PHACTS API into MOE (MOE App) • Intro MOE • PresentationofApp‘sfunctionality • Presentationoftheunderlyingcode • Concludingremarks • 2. Implementationof Open PHACTS API into Google Spreadsheet (Google App) • Intro Google Spreadsheet • PresentationofApp‘sfunctionality • Presentationoftheunderlyingcode • Concludingremarks

  7. Presentation of App’s functionality

  8. Presentation of App’s functionality

  9. Presentation of App’s functionality

  10. Presentation of App’s functionality

  11. Structure of presentation • 1. Implementation of Open PHACTS API into MOE • Intro MOE • PresentationofApp‘sfunctionality • Presentationoftheunderlyingcode • Concludingremarks • 2. Implementation of Open PHACTS API into Google Spreadsheet • Intro Google Spreadsheet • PresentationofApp‘sfunctionality • Presentationoftheunderlyingcode • Concludingremarks

  12. Presentation of underlying code

  13. SVL snippet –function Panel [ ]

  14. SVL snippet –functionpharmByTarget [ ]

  15. Structure of presentation • 1. Implementation of Open PHACTS API into MOE • Intro MOE • PresentationofApp‘sfunctionality • Presentationoftheunderlyingcode • Concludingremarks • 2. Implementation of Open PHACTS API into Google Spreadsheet • Intro Google Spreadsheet • PresentationofApp‘sfunctionality • Presentationoftheunderlyingcode • Concludingremarks

  16. Concluding remarks • User meets OpenPHACTS in his familiar environment (here MOE) • Code will be available from SVL exchange, once it has been cross-checked by CCG developers • Potential difficulty with error handling (discussion with CCG necessary)

  17. Structure of presentation • 1. Implementationof Open PHACTS API into MOE • Intro MOE • Presentation of App‘s functionality • Presentationoftheunderlyingcode • Concludingremarks • 2. Implementationof Open PHACTS API into Google Spreadsheet • Intro Google Spreadsheet • Presentation of App‘s functionality • Presentationoftheunderlyingcode • Concludingremarks

  18. Intro Spreadsheet • Google Spreadsheet • Create andeditspreadsheet online whilecollaboratingwithothers live • Free forindividuals, but hasfeesforbusiness • Import/ Export of Microsoft Excel files • Written in JavaScript • Code runs on cloud not on client • Google App Script • Based on JavaScript • Customize Google Spreadsheet • Add new functionality • Adapt existing functionality

  19. Structure of presentation • 1. Implementationof Open PHACTS API into MOE • Intro MOE • Presentation of App‘s functionality • Presentationoftheunderlyingcode • Concludingremarks • 2. Implementationof Open PHACTS API into Google Spreadsheet • Intro Google Spreadsheet • Presentation of App‘s functionality • Presentationoftheunderlyingcode • Concludingremarks

  20. Presentation of App’s functionality

  21. Presentation of App’s functionality

  22. Presentation of App’s functionality

  23. Presentation of App’s functionality

  24. Presentation of App’s functionality

  25. Structure of presentation • 1. Implementationof Open PHACTS API into MOE • Intro MOE • Presentation of App‘s functionality • Presentationoftheunderlyingcode • Concludingremarks • 2. Implementationof Open PHACTS API into Google Spreadsheet • Intro Google Spreadsheet • Presentation of App‘s functionality • Presentationoftheunderlyingcode • Concludingremarks

  26. Presentation of underlying code

  27. Presentation of underlying code Panel.html

  28. Presentation of underlying code

  29. Presentation of underlying code Fetch TSV fromOpenPHACTS Convert TSV into JS Array Write JS Array to Google Spreadsheet

  30. Structure of presentation • 1. Implementationof Open PHACTS API into MOE • Intro MOE • Presentation of App‘s functionality • Presentationoftheunderlyingcode • Concludingremarks • 2. Implementationof Open PHACTS API into Google Spreadsheet • Intro Google Spreadsheet • Presentation of App‘s functionality • Presentationoftheunderlyingcode • Concludingremarks

  31. Concluding remarks • Code already freely available, link to spreadsheet is available • Current limitations • problem with larger queries maximum number of results is set to 100 • poor error handling currently implemented

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