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Building an Electronic Research Habitat at ETC Peter Condron

Building an Electronic Research Habitat at ETC Peter Condron. 2008 ChemAxon European UGM. Who ?. The Experimental Therapeutics Centre (ETC) was founded in 2007 with the mission to engage in early stage drug discovery and development develop innovative research tools for clinical analysis

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Building an Electronic Research Habitat at ETC Peter Condron

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  1. Building an Electronic Research Habitat at ETCPeter Condron 2008 ChemAxon European UGM PUBLIC

  2. Who ? • The Experimental Therapeutics Centre (ETC) was founded in 2007 with the mission to • engage in early stage drug discovery and development • develop innovative research tools for clinical analysis • set-up public-private partnerships to facilitate the advancement of drug candidates. PUBLIC

  3. Singapore PUBLIC

  4. GSK Health Sciences Authority (HSA) Institute of Bioengineering & Nanotechnology Experimental Therapeutics Centre Novartis (NITD) Bioinformatics Institute Institute of Molecular and Cell Biology Bioprocessing Technology Institute Genome Institute of Singapore Schering Plough Translational Research Eli Lilly PUBLIC

  5. Structure and Capabilities of ETC • Reagent development and production • Protein production • mAb production Core Technologies Assay development and validation HTS (siRNA, phenotypic) Project Management Target Validation with collaborative partners Validated targets, new exciting technologies, novel therapeutics,quality reagents & diagnostics Output PUBLIC

  6. Building an Electronic Research Habitat at ETC • Integrated Informatics Environment • A set of inter-related IT platforms that allows data to be: • Accessed • Queried • Integrated • Visualized • Independently of equipment, data type, source, originator, format and with a minimal of effort PUBLIC

  7. High Level View Electronic Lab Notebook Chemistry Library Results Manager Chemistry Inventory HTS Manager PUBLIC

  8. Slightly More Informative View eNovator eLN Electronic Lab Notebook Chemistry Library Results Manager Bespokein-house Developed Applications jChem Chemistry Inventory HTS Manager PUBLIC

  9. Insanely Detailed View PUBLIC

  10. Why jChem Cartridge? • Ability to handle ~10 Million Compounds • Easy to Register / Search • Easy to Integrate with other Systems • Easy to Customize • Building on existing skills (Oracle) • Rapid Implementation PUBLIC

  11. Approach • Iterative methodology • Time-box development • Phase – Gate Process control mechanism PUBLIC

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  13. Results PUBLIC

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  21. Results • Complete enterprise Chemical Registry System • Centralized Oracle Database to store all compound information Completed • ETC registry number system for all compounds (The ETC number) Completed • Ability to add newly synthesized compounds to the database Completed • New compound QC: Duplicates, Similarity matches, Chemical properties Completed • Review and Approval workflow for new compounds Completed • Bulk / Library upload request and approval mechanism Completed • eLN link for synthesis protocols, project information Completed • Substructure, Superstructure, Similarity Searches Completed • Chemical property / Metadata Searches Completed • Marvin View / Sketch Integration Completed • Chemical Calculator Integration Completed • User / Group Management PUBLIC

  22. Results • Designed / Developed / Tested / Deployed to Production in 1.5 Months with 1.5 FTE !! PUBLIC

  23. Thoughts so far • Really well thought out / efficient core functionality • Cartridge allows access to majority of functionality • Simple to integrate with .net • Rapidly deployable • Jchem Manager application a bit clunky • .net documentation / examples a bit lacking • License files for calculators a bit problematic • Knowledgeable / Responsive Support (Thanks) PUBLIC

  24. Next • Looking forward to creating v2.0 (Sometime Q4 this year) • Migrate to version 5.0 • Improved UI • Improved integration model (Services) PUBLIC

  25. info@etc.a-star.edu.sg www.etc.a-star.edu.sg PUBLIC

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