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

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Presentation on theme: "DeltaSofts ChemCart Next Generation Access to Research Data ChemAxon User Group Meeting Budapest, Hungary June 13-14, 2007."— Presentation transcript:

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

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

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 3 rd 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

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