speed thought Getting the most of CHEMAXON Integration June 2006 of The Power of at the

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The

Power

of

Integration

at the

speed

of

thought

The Integrative Analytics Company

ETL

Data Mining

Workflow Engine

In Database

Analytics

Process Knowledge Creation

Rapid Applications Development

Drag And Drop

Workflow Composition

Real-time

In-Oracle

Processing

Rapid Application Deployment

Data and Text

Power Tools

Web Services

Business Rules

Information

Expertise

How Soon Can We Deliver?

Which Project Is Most Successful?

What More Information Do We Need?

Where Is The Risk In My Portfolio?

Getting the most of CHEMAXON in

INFORSENSE KDE

ChemAxon 2006 Users' Group Meeting

June 2006

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Proprietary and Confidential © InforSense Ltd

Thursday, June 22, 2006

The Integrative Analytics Company

excel InforSense Analytics 3rd Party Analytics Oracle Data Mining Online data Online data sources sources WebService WebService SQL Databases

text Specialized Specialized

data sources

data sources _DatabasesOracle Chemistry Tools Biology Tools Literature Analysis Oracle Tools BI Tools

InforSense Methodology

Interactive Application

Building

Dynamic Data and Application Integration

Interactive Knowledge

Discovery

Portal Application

Scientist/Business End Users

Rapid Application Deployment

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Integrative Analytics

Enabling our customers to Create, Integrate and

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Proprietary and Confidential © InforSense Ltd

The Integrative Analytics Company

What’s new

JChem cartridge alpha version on 06.06.06

All in Oracle database analytics

Everything you did with Chemaxon can be done directly into

the cartridge

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Chemaxon Plugins in KDE

Almost all Chemaxon

operations accessible

through KDE

Chemaxon first

cheminformatics package

in KDE

48 nodes implemented to

date



39 related to Marvin/JChem



9 from Jchem cartridge

Continuously

implementing new

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Proprietary and Confidential © InforSense Ltd

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The Integrative Analytics Company

ChemAxon functionality in KDE

In-Oracle functions

Database indexing

Structural properties

Filtering/searching

Library enumeration

Reactions

Library decomposition

Library enumeration

Reaction or R-groups based

Enumeration rules/managment

Diversity Analysis

Similarity filtering

Diversity selection

Property based filtering

Structural properties

Molecular properties

Fingerprints calcualtion

InforSense KDE

Preprocessing

Clean file/table

Standardization

Duplicates checking

Import/

Default standard formats

File format conversion

1D<->2D<->3D

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Proprietary and Confidential © InforSense Ltd

The Integrative Analytics Company

Applications 3

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Applications 4

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Proprietary and Confidential © InforSense Ltd

The Integrative Analytics Company

Applications 5

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Applications 6

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Proprietary and Confidential © InforSense Ltd

The Integrative Analytics Company

End user does not need to see all of these complex diagrams

Data flows can be canned and easily deployed as service nodes

for use into other dataflow or through web portal or command

line

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Applications 7

Shared

resources

experiments

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Proprietary and Confidential © InforSense Ltd

The Integrative Analytics Company

InforSense ChemSense

Strategy: Vendor Independent



Capitalize your investment by integrating scientific providers solutions



Increase/improve the use of your computational/time resources

ChemSense ChemCore



Import/Export of standard chemical file formats



Access to all other cheminformatics vendor plugins

ChemSense Rendering



Plugable renderer in Table Editor and web renderer to access vendors

visualisers



Marvin



Jmol



Chime

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ChemSense offering

Vendor Plugins



Access to Cheminformatic tools through OWPN and native KDE nodes



Chemaxon



MDL Cheshire



Daylight



Tripos



Schrodinger



Chemical Computing Group



Molecular Networks



Chemical sketchers Marvin, ISIS Draw, MDL Draw, ChemDraw



Realise In-Oracle processing and analysis through Cartridge integrations



JChem ChemAxon



Daycart Daylight



MDLDirect MDL



Auspyx Tripos

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Proprietary and Confidential © InforSense Ltd

The Integrative Analytics Company

Japanese Distributors Cambridge, MA London (HQ) European Field Office Shanghai

An Innovative and Global Company

HQ in London

Founded in 1999 to commercialize award-winning research from Imperial College

London

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In-Oracle Analytics – by Scientists

Ad Hoc Integration of Data

and Applications

Drag and Drop –

Programming Free

Interactive in-Database

Analytics

Rapid Deployment of

End-User Applications

Knowledge Capture and

Audit Trail

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Proprietary and Confidential © InforSense Ltd

The Integrative Analytics Company

Some Customer Comments …

“InforSense workflow technology will enable us to

build solutions

that are

flexible

enough to support the

dynamic and iterative thought processes

of our scientists.

Combined with the ability to then deploy these findings throughout our research

teams, InforSense technology will enable our scientists to

translate their research

into

real decisions

that can impact patient care.”

– Prof. Michael Liebman, CSO, Windber Research Institute

– Stephen Calvert, Vice President, Cheminformatics, GSK.

“... The challenge is both to

facilitate

this dynamic and iterative [decision making]

process, and at the same time,

capture the key decisions

that are made so they can be

improved over time.”

“… InforSense workflow technology provides a

scalable integration solution

, enabling

our scientists to develop, enhance and share discovery services. With InforSense, we

will ensure that the technology we build our infrastructure upon

is an industry

standard

.”

“… [InforSense’s] proven

multi-platform integration

will enable us to

exploit

our

existing informatics investment

and provide a highly extensible discovery

environment for the future."

– Dr. Herbert Köppen, Head of Chemoinformatics, Boehringer Ingelheim

Windber

Research

Institute

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Integrative Analytics

We provide a

workflow environment

that:



Provides an open

Integrative Analytics environment that ties together your

information resources and software applications across domains and

functions



Supports innovation and capture of the best work practices of your

scientific/business decision making



Leverages the scalability of Oracle

We provide

workflow warehousing

to:



Manage decision making processes across your organisation



Construct an enterprise process/workflow knowledge bank where it is easy

to modify and reuse workflows

We provide flexible

workflow deployment

engines to:



Turn your workflows into reusable decision services in a manner best

suited to your customers (web services, client/server, portals, or .net

clients)



Provide the appropriate capabilities to your researchers, informaticians, and

managers.

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The Integrative Analytics Company

Applications

DMPK models creation



Permeability



Effect of Selection of Molecular Descriptors on the Prediction of Blood-Brain

Barrier Penetrating and Nonpenetrating Agents by Statistical Learning Methods;

Hu Li, et al., J. Chem. Inf. Model. ;

2005 ;

45

(5) pp 1376 – 1384



Solubility



ESOL: Estimating Aqueous Solubility Directly from Molecular Structure

Delaney, J. S.; J. Chem. Inf. Comput. Sci. ;

2004

; 44(3) ; 1000-1005



BBB



Development of Quantitative Structure-Property Relationship Models for Early

ADME Evaluation in Drug Discovery. 2. Blood-Brain Barrier Penetration; Ruifeng

Liu, Hongmao Sun, and Sung-Sau So ; J. Chem. Inf. Comput. Sci.;

2001;

41

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pp 1623 – 1632



Caco-2



ADME Evaluation in Drug Discovery. 5. Correlation of Caco-2 Permeation with

Simple Molecular Properties; T. J. Hou, W. Zhang, K. Xia, X. B. Qiao, and X. J.

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Thank you

for your attention