ChemAxon UGM 2011 Budapest. A web-based, integrated suite of applications for Discovery Research

Transcription

1 ChemAxon UGM 2011 Budapest A web-based, integrated suite of applications for Discovery Research

2 Specializing in R&D Informatics since 1996 Based in New Jersey, USA Long term ChemAxon partner many joint customers Commercial Software Applications Suite of Products Professional Services All products integrated with ChemAxon JChem Cartridge Marvin sketcher / renderer Structure Standandizer Property Calculators Structure to Name

3 Dynamic web forms interface to research information including: Server Structures Reactions Numeric Text Image Documents Files Charts Chemistry Cartridge (molecules & reactions) Text, Numeric, Images Documents, Files

4 Application Modules Reagent Selection Chemical Synthesis Compound Registration Sample Handling Biological Testing Structure Activity Reagent Inventory ELN Custom Synthesis Request Registration Sample Inventory BioAssay Browser for Excel

5 Configurable forms interface Structures / Reactions, Data, Images, Documents & Files Web-based, no client install Accesses chemistry data cartridge databases Utilizes any chemical sketcher / renderer Integrates with pipelining and analysis tools Links to multiple Oracle databases, any data model Use Out-of-the-Box Applications or for Rapid Application Development Facilitates Collaboration CROs, joint ventures, partners

6 Component Approach Choice! Cartridge ChemAxon JChem Accelrys Accord/Oracle Symyx Direct CambridgeSoft Cartridge Daylight DayCart Sketcher Marvin ChemDraw ISIS Draw Symyx Draw JDraw JChem Paint Renderer Marvin Accord Chemistry Chime Pro Symyx Draw JDraw JChem Paint Excel Tool JChem for Excel Accord for Excel ISIS for Excel for Excel Workflow Tool Accelrys PipelinePilot InforSense KDE Spotfire Reagent Source(s) CAP ACD ACX Internal Reagents Vendor SDFiles

7 One Stop Shop for commercial and inhouse 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

8 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

9 Request custom synthesis, internal or external Provide experimental details, including image of reaction scheme and supporting documents Create RFQs Track and browse synthesis progress Generate reports

10 Compound, Lot, Sample Duplicate structure checking Set required / optional fields Use picklists for controlled vocabulary Configurable Fields Forms Sample Inventory Track sample location Sample request

11 Biological Data entry Associate test results with registered samples Single point entry Batch load from Excel, text files, etc. Configurable pick lists Load image results Paste single images Batch load Attach supporting documents Original Excel files Raw data

12 Query by Form for chemical structures, reactions, data, documents, files, and images Run multiple queries simultaneously with each having different search criteria Build customizable forms, or use pre-defined forms to view results Search by substructure, similarity, exact, and more Generate custom report printouts of search results Extensive result list handling

13 Cloud SaaS Oracle / Amazon EC2 DeltaSoft web application suite Reagent Selection Chemical Synthesis Compound Registration Sample Handling Biological Testing Structure Activity Reagent Inventory ELN Registration Sample Inventory BioAssay Browser Custom Synthesis 3-June-2009 Tracking 13

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15 PaaS Example Select Data Sources Define joins Set friendly column names. Set pick lists Set user access Draw a form with boxes, tables, labels, and buttons. Save publicly. Search worldwide! 15

16 Boxes Tables Labels Buttons Multiple Sheets Field selector Calc fields Fonts, colors Conditional formating

17 Methods Form Advanced Query Builder StructA AND NOT StructB SQL Editor Cartridge operators Substructure Exact Similarity Equals Etc.

18 Navigate hit list by chemical structure Tag and keep or remove

19 Add Items Cherry Pick Perform Boolean Operations Maintain List History Import / Export Save, Manage, Share

20 Print forms Create ad hoc reports Save / Share standard reports Export to file CSV SDF RDF XDF Excel Accord for Excel ISIS for Excel JChem for Excel for Excel Export to pivot

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

23 Web-based, configurable forms interface Benefit to Scientist Standard set of discovery applications Easy form based access to research data Sharable objects for communication (e.g. forms, hit lists) User customizable Benefit to IT Minimal deployment & maintenance overhead Rapid Application Development environment, no programming Corporate standards (chemistry cartridge, sketcher/renderer, platform) Integrates with best-of-breed 3 rd party software for analysis and data integration

24 Michael Dippolito President DeltaSoft, Inc. Tel: Fax: