Transcript DeltaSoft’s ChemCart

DeltaSoft’s ChemCart
Next Generation Access to
Research Data
ChemAxon User Group Meeting
Budapest, Hungary
June 13-14, 2007
DeltaSoft, Inc.
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Celebrating over 10 years (1996-2007)
Specialize in R&D Informatics
Commercial software applications
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ChemCart
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web interface to research data
Compound Registration, Reagent & Sample Inventory,
Electronic Laboratory Notebook, Biological Data
Services
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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’
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Configurable forms interface
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Web-based, no client install
Multi-tier
Accesses chemistry data cartridge databases
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ChemAxon, Accelrys, CambridgeSoft, Daylight, MDL
Utilizes any chemical sketcher / renderer
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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
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Use Default
or create
user-defined
Boxes,
Tables,
Labels,
Buttons
Sheets
Export /
Import forms
Fields added
to database
are
automatically
available
Query Database
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Query tools
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Query structure…
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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
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Within form or structure navigator
Perform Boolean Operations
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AND, OR, NOT, XOR
Import / Export
 Save, Manage, Share
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Owner
Role
Everyone
ChemCart “Objects”
Objects are stored in Oracle database
 Save, Manage, Share
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Forms
Lists
Queries
Sorts
Print Layouts
Element Properties
Field Selections
Export Files & Generate Reports
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Export
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CSV
SDF
RDF
XDF
Accord/Excel
ISIS/Excel
Copy / Paste
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‘live data’
images
Update
Update single record via Form
 Update multiple via Batch
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File mapper
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CSV
SDF
RDF
Binary data (e.g. documents, images)
Set duplicate match options
Used in Registration, ELN, Inventory
ChemCart Registration
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Compound, Lot, Sample
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Sample Inventory
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Duplicate structure
checking
Set required / optional
fields
Use picklists for
controlled vocabulary
Single or batch
Track sample location
Basic sample request
Biological Data
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Associate test results
with registered
samples
Single or batch
ChemCart Electronic Lab Notebook
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Record experiments
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Auto calculations
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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
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“One stop shop” for
Commercial and Inhouse reagent
sourcing
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Shopping Cart
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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
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Integrations
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Accord/Excel and
ISIS/Excel
IBM WebSphere II
InforSense
SciTegic
Spotfire
API
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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
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Web-based, configurable forms interface
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Benefit to Scientist
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Benefit to IT
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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