A web-based, integrated suite of applications for ... · A web-based, integrated suite of...

A web-based, integrated suite of applications for

Discovery Research

ChemAxon UGM 2011Budapest

www.deltasoftinc.comwww.deltasoftinc.com

Specializing in R&D Informatics since 1996

Based in New Jersey, USA

Long term ChemAxon partner – many joint customers

Commercial Software Applications

◦ ChemCart Suite of Products

Professional Services

All products integrated with ChemAxon◦ JChem Cartridge

◦ Marvin sketcher / renderer

◦ Structure Standandizer

◦ Property Calculators

◦ Structure to Name

www.deltasoftinc.com

Dynamic web forms interface to research information including:

ChemCart

ChemCart Server

Text, Numeric, ImagesDocuments, Files

Chemistry Cartridge(molecules & reactions)

• Structures• Reactions• Numeric• Text• Image• Documents• Files• Charts


Reagent Selection

Chemical Synthesis

Compound Registration

Sample Handling

BiologicalTesting

StructureActivity

ChemCart Application Modules

ChemCartReagentInventory

ChemCartELN

ChemCartCustomSynthesisRequest

ChemCartRegistration

ChemCartSampleInventory

ChemCartBioAssay

ChemCartBrowser

ChemCartfor Excel


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


Cartridge

Sketcher

Renderer

Excel Tool

Workflow Tool

Component Approach – Choice!

ChemAxonJChem

SymyxDirect

AccelrysAccord/Oracle

DaylightDayCart

CambridgeSoftCartridge

ChemDrawMarvinSymyxDraw

ISISDraw

ChimePro

Accord Chemistry

ISISfor Excel

Accordfor Excel

ChemCartfor Excel

AccelrysPipelinePilot

InforSenseKDE

Spotfire

Reagent Source(s)

CAP ACD ACXInternalReagents

VendorSDFiles

JChemfor Excel

JDrawJChemPaint

MarvinSymyxDraw

JDrawJChemPaint


“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


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


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


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


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


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

ChemCart Cloud SaaS

• Oracle / Amazon EC2

• DeltaSoft ChemCart web application suite

3-June-2009 13

Reagent

Selection

Chemical

Synthesis

Compound

Registration

Sample

Handling

Biological

Testing

Structure

Activity

ChemCart

Reagent

Inventory

ChemCart

ELN

Custom

Synthesis

Tracking

ChemCart

Registration

ChemCart

Sample

Inventory

ChemCart

BioAssay

ChemCart

Browser

ChemCart PaaS Example

15

Set friendly column names.Set pick lists

Select Data SourcesDefine joins

Set user access

Draw a form with boxes, tables, labels, and buttons.Save publicly.

Search worldwide!


Boxes

Tables

Labels

Buttons

Multiple Sheets

Field selector

Calc fields

Fonts, colors

Conditional formating


Methods

◦ Form

◦ Advanced Query Builder

StructA AND NOT StructB

◦ SQL Editor

Cartridge operators

◦ Substructure

◦ Exact

◦ Similarity

◦ Equals

◦ Etc.


Navigate hit list by chemical structure

Tag and keep or remove


Add Items

Cherry Pick

Perform Boolean Operations

Maintain List History

Import / Export

Save, Manage, Share


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

ChemCart for Excel

Export to pivot


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


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 3rd party software for analysis and data integration


Michael Dippolito

President

DeltaSoft, Inc.

Email: [email protected]

Tel: 908-595-9777

Fax: 908-595-9888


mailto:[email protected]

http://www.deltasoftinc.com/

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