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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 Compound Registration, Reagent & Sample Inventory, Electronic Laboratory Notebook, Biological Data Services Strategic Planning Custom Application Design & Development System Integration Cheminformatics Software / Database Support 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 ChemCart – ‘Next Generation’ Configurable forms interface Web-based, no client install Multi-tier Accesses chemistry data cartridge databases ChemAxon, Accelrys, CambridgeSoft, Daylight, MDL Utilizes any chemical sketcher / renderer Structures / Reactions, Data, Images, Documents & Files 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 Create a Form Use Default or create user-defined Boxes, Tables, Labels, Buttons Sheets Export / Import forms Fields added to database are automatically available Query Database Query tools Query structure… Form Query Builder SQL Editor 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…”) View Results (Form/Structure Navigator) 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 ChemCart “Objects” Objects are stored in Oracle database Save, Manage, Share Forms Lists Queries Sorts Print Layouts Element Properties Field Selections Export Files & Generate Reports Export CSV SDF RDF XDF Accord/Excel ISIS/Excel Copy / Paste ‘live data’ images 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 ChemCart Registration Compound, Lot, Sample Sample Inventory Duplicate structure checking Set required / optional fields Use picklists for controlled vocabulary Single or batch Track sample location Basic sample request Biological Data Associate test results with registered samples Single or batch ChemCart Electronic Lab Notebook Record experiments Auto calculations Reaction, reagents, products, Text, images, documents & files 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 ChemCart Reagent Inventory “One stop shop” for Commercial and Inhouse reagent sourcing Shopping Cart Vendor, pricing, supplier info Location, amount, barcode info Compound & bottle categories Health & Safety Internal Supplier Track bottle history from cradle to grave Link to Purchasing ChemCart Integrations & API Integrations Accord/Excel and ISIS/Excel IBM WebSphere II InforSense SciTegic Spotfire API Buttons Custom workflows Integrations ChemCart Informatics Solution Web Served Applications Middle Tier Oracle & Data Cartridge Sample Inventory Compound Reg ELN Reagent Structure Inventory Activity Biological Custom Data Apps Future Apps ChemCart Server Compound Sample Reaction Bio Test Available Reagent Structures Inventory Synthesis Results Chemicals Inventory Spectra Assay Protocols ChemCart Summary Web-based, configurable forms interface Benefit to Scientist Benefit to IT 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 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 Contact Us Yvonne C. Shimshock, Ph.D. Director of Business Development [email protected] www.deltasoftinc.com