DeltaSoft’s ChemCart - Technical Support Forum - · PDF fileRun multiple queries ... Apps. Bio Test. Results. Reaction. Synthesis. Reagent. Inventory. ... DeltaSoft’s ChemCart

DeltaSoft’s ChemCartAn integrated suite of

applications using ChemAxon components

Yvonne C. Shimshock, Ph.D.ChemAxon US User Group MeetingAugust, 2008 – Boston, MA

DeltaSoft, Inc. Specializing in R&D Informatics since 1996Commercial software applications

ChemCart web interface to research data

ChemCart ApplicationsCompound RegistrationReagent InventorySample InventoryElectronic Laboratory NotebookBioAssayStructure Activity Browser

Services

www.deltasoftinc.com

DeltaSoft’s Discovery Informatics ExpertiseCheminformatics & BioinformaticsApplication Design, Development, IntegrationChemistry Cartridge Evaluation and TuningOracle Optimization and SupportData Model DesignStrategic Planning


DeltaSoft & ChemAxonPartnered since early 2006Fully integrated, supporting latest versionsJoint customers using systems in production

RegistrationSearch & BrowseInventory


Reagent

Source(s)

Cartridge

Sketcher

Renderer

Excel Tool

Workflow

Tool

Component Approach –

Choice! ChemAxon

JChemSymyx (MDL)

DirectAccelrys

Accord/OracleDaylightDayCart

CambridgeSoftCartridge

CAP ACD ACX InternalReagents

VendorSDFiles

Marvin ISISDraw

MDLDraw

AccordDraw ChemDraw

Marvin ChimePro

MDLDraw

Accord Chemistry

JChemfor Excel

ISISfor Excel

Accordfor Excel

SciTegicPipelinePilot

InforSenseKDE


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)


Reagent Selection

Chemical Synthesis

Compound Registration

Sample Handling

BiologicalTesting

StructureActivity

ChemCart Applications

ChemCartReagentInventory

ChemCartELN

ChemCartRegistration

ChemCartSampleInventory

ChemCartBioAssay

ChemCartBrowser


ChemCart Reagent Inventory“One Stop Shop” for commercial and in-house reagent sourcing

Vendor, pricing, supplier infoLocation, amount, barcode infoCompound & Bottle CategoriesHealth & Safety

Shopping CartInternal Supplier

Track bottle history from cradle to graveLink to Purchasing


ChemCart ELNRecord experiments

Reaction, reagents, products,Text, images, documents & files

Auto calculationslimiting reagent mmol, vol, theoyield, % yield

Quick Pick reagents or textDuplicate pagesLock experiment & audit changesPrint notebook pagesQuery own ELN or allLink to Registration, Inventory


ChemCart RegistrationCompound, Lot, Sample

Duplicate structure checkingSet required / optional fieldsUse picklists for controlled vocabulary

ConfigurableFields Forms

Sample InventoryTrack sample locationSample request


ChemCart BioAssayBiological Data entry

Associate test results with registered samplesSingle point entryBatch load from Excel, text files, etc.Configurable pick lists

Load image resultsPaste single imagesBatch load

Attach supporting documents

Original Excel filesRaw data


ChemCart Structure Activity BrowserQuery by Form for chemical structures, reactions, data, documents, files, and imagesRun multiple queries simultaneously with each having different search criteriaBuild customizable forms, or use pre-defined forms to view resultsSearch by substructure, similarity, exact, and moreGenerate custom report printouts of search resultsExtensive result list handling


ChemCart Customer UsesReplace outdated, non-cartridge research systems

Next generation configurable forms front end to chemistry cartridge

Replace applications while maintaining existing Oracle data model, platforms, chemistry engines

Implement specific functionalityCompound Registration, Reagent & Sample inventory, Electronic Laboratory Notebook, Biology Data, Structure-Activity Relationship Mining

Close gaps in current systemRapid application development tool

Search for, then analyze & pipeline Oracle-stored data

Share data with collaborators via web application


Create a rich user interface & deploy worldwide in less than 5 minutes!

Set friendly column names.Set picklists.

Select data sources.Define joins.

Set user access.

Draw a form with boxes,

tables, labels, and buttons.Save publicly.

Search worldwide!


ChemCart Integrations & APIIntegrations

Accord/Excel, ISIS/ExcelIBM WebSphere IIInforSenseSciTegicSpotfire

APIButtonsCustom workflowsIntegrations


ChemCart Informatics Solution

Oracle & Data Cartridge

Web ServedApplications

Middle Tier

SampleInventory

ELN

ReagentInventory

BiologicalData

StructureActivity

CustomApps

Bio TestResults

ReactionSynthesis

ReagentInventory

SampleInventory

AvailableChemicals Spectra Assay

ProtocolsCompoundStructures

CompoundReg

ChemCart Server


ChemCart SummaryWeb-based, configurable forms interface to Oracle

Benefit to ScientistProvides easy access to data necessary for decision makingEnhances 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 ITReduces deployment & maintenance overheadProvides Rapid Application Development capabilities that do not require programmingIntegrates with corporate standards (chemistry cartridge, sketcher/renderer, platform)

Integrates with best-of-breed 3rd party software for analysis and data integration


Contact Us

Michael [email protected]

Yvonne Shimshock, Ph.D.Director, Business [email protected]


Please stop by the partner table to see more!