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

DeltaSoft’s ChemCart

Next Generation Access to Research Data

ChemAxon User Group MeetingBudapest, HungaryJune 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

Dynamic web forms interface to research information, including structures/reactions, data, images, documents & files

ChemCart

ChemCart Server

Text, Numeric, ImagesDocuments, Files

Chemistry Cartridge(molecules & reactions)

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

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

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…”)

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

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

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

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

ChemCart Integrations & API Integrations

Accord/Excel and ISIS/Excel

IBM WebSphere II InforSense SciTegic Spotfire

API Buttons Custom workflows Integrations

ChemCart Informatics Solution

SampleInventory

ELN

ReagentInventory

BiologicalData

StructureActivity

CustomApps

FutureApps

Oracle & Data Cartridge

Bio TestResults

ReactionSynthesis

ReagentInventory

SampleInventory

AvailableChemicals

SpectraAssay

ProtocolsCompoundStructures

Web ServedApplications Compound

Reg

Middle Tier ChemCart Server

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

Contact Us

Yvonne C. Shimshock, Ph.D.Director of Business Development

yvonne@deltasoftinc.com

www.deltasoftinc.com