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DeltaSoft’s ChemCart

DeltaSoft’s ChemCart. Next Generation Access to Research Data. ChemAxon User Group Meeting Budapest, Hungary June 13-14, 2007. DeltaSoft, Inc. Celebrating over 10 years (1996-2007) Specialize in R&D Informatics Commercial software applications ChemCart web interface to research data

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DeltaSoft’s ChemCart

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  1. DeltaSoft’s ChemCart Next Generation Access to Research Data ChemAxon User Group Meeting Budapest, Hungary June 13-14, 2007

  2. DeltaSoft, Inc. • Celebrating over 10 years (1996-2007) • Specialize in R&D Informatics • Commercial software applications • ChemCart • web interface to research data • Compound Registration, Reagent & Sample Inventory, Electronic Laboratory Notebook, Biological Data • Services • Strategic Planning • Custom Application Design & Development • System Integration • Cheminformatics Software / Database Support

  3. ChemCart Dynamic web forms interface to research information, including structures/reactions, data, images, documents & files ChemCart Server Chemistry Cartridge (molecules & reactions) Text, Numeric, Images Documents, Files

  4. ChemCart – ‘Next Generation’ • Configurable forms interface • Structures / Reactions, Data, Images, Documents & Files • Web-based, no client install • Multi-tier • Accesses chemistry data cartridge databases • ChemAxon, Accelrys, CambridgeSoft, Daylight, MDL • Utilizes any chemical sketcher / renderer • Marvin, ISIS/Draw, MDL Draw, ChemDraw, ChimePro • Link to multiple Oracle databases, any data model • Use Out-of-the-Box Applications or for Rapid Application Development

  5. Create a Form • Use Default or create user-defined • Boxes, Tables, Labels, Buttons • Sheets • Export / Import forms • Fields added to database are automatically available

  6. Query Database • Query tools • Form • Query Builder • SQL Editor • Query structure… • JChem: substructure, exact, similarity, dissimilarity, perfect, is in, exact fragment, fingerprint, compare, compare/SMARTS • …and/or any data, including multiple databases, simultaneously • Open multiple forms, run multiple queries, generate multiple hitlists • View progress of search (“1 of at least…”)

  7. View Results(Form/Structure Navigator)

  8. Manipulate Hit Lists • Add Items • Cherry-picking / Tagging • Within form or structure navigator • Perform Boolean Operations • AND, OR, NOT, XOR • Import / Export • Save, Manage, Share • Owner • Role • Everyone

  9. ChemCart “Objects” • Objects are stored in Oracle database • Save, Manage, Share • Forms • Lists • Queries • Sorts • Print Layouts • Element Properties • Field Selections

  10. Export Files & Generate Reports • Export • CSV • SDF • RDF • XDF • Accord/Excel • ISIS/Excel • Copy / Paste • ‘live data’ • images

  11. Update • Update single record via Form • Update multiple via Batch • File mapper • CSV • SDF • RDF • Binary data (e.g. documents, images) • Set duplicate match options • Used in Registration, ELN, Inventory

  12. ChemCart Registration • Compound, Lot, Sample • Duplicate structure checking • Set required / optional fields • Use picklists for controlled vocabulary • Single or batch • Sample Inventory • Track sample location • Basic sample request • Biological Data • Associate test results with registered samples • Single or batch

  13. ChemCart Electronic Lab Notebook • Record experiments • Reaction, reagents, products, • Text, images, documents & files • Auto calculations • limiting reagent • mmol, vol, theo yield, % yield • Quick Pick reagents or text • Duplicate pages • Lock experiment & audit changes • Print notebook pages • Query own ELN or all • Link to Registration, Inventory

  14. ChemCart Reagent Inventory • “One stop shop” for Commercial and In-house reagent sourcing • Vendor, pricing, supplier info • Location, amount, barcode info • Compound & bottle categories • Health & Safety • Shopping Cart • Internal • Supplier • Track bottle history from cradle to grave • Link to Purchasing

  15. ChemCart Integrations & API • Integrations • Accord/Excel and ISIS/Excel • IBM WebSphere II • InforSense • SciTegic • Spotfire • API • Buttons • Custom workflows • Integrations

  16. Sample Inventory Reagent Inventory Structure Activity Future Apps Web Served Applications Compound Reg ELN Biological Data Custom Apps ChemCart Server Middle Tier Compound Structures Sample Inventory Reaction Synthesis Bio Test Results Available Chemicals Reagent Inventory Spectra Assay Protocols Oracle & Data Cartridge ChemCart Informatics Solution

  17. ChemCart Summary • Web-based, configurable forms interface • Benefit to Scientist • Provides easy access to data necessary for decision making • Enhances communication & collaboration by use of sharable objects (forms, searches, hit lists, etc.) • Facilitates acceptance by integration with scientist-familiar chemical sketchers/renderers, search engines • Benefit to IT • Reduces deployment & maintenance overhead • Provides Rapid Application Development capabilities that do not require programming • Integrates with corporate standards (chemistry cartridge, sketcher/renderer, platform) • Integrates with best-of-breed 3rd party software for analysis and data integration • Provides API for customer-specific workflow implementation

  18. Contact Us Yvonne C. Shimshock, Ph.D. Director of Business Development yvonne@deltasoftinc.com www.deltasoftinc.com

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