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

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1 ETL Data Mining Workflow Engine In Database Analytics Process Knowledge Creation 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 of The Power of at the INFORSENSE KDE thought Integration speed Data and Text Rapid Applications Development Power Tools ChemAxon 2006 Group Meeting DragUsers' And Drop Workflow Composition Web Services June 2006 Real-time In-Oracle Processing Business Rules Rapid Application Deployment Information Expertise Dr Bruno CHEREL June All

2 Methodology Portal Application Scientist/Business End Users Rapid Application Deployment Interactive Knowledge Discovery Scientist/Business Analyst Interactive Application Building Dynamic Data and Application Integration Oracle Data Mining Analytics SQL Databases 3rd Party Analytics Online data sources Chemistry Tools excel Biology Tools Literature Analysis BI Tools text Specialized data sources WebService Oracle Tools Oracle Databases and. All

3 Integrative Analytics Enabling our customers to Create, Integrate and Leverage decision making Knowledge more effectively and. All

4 What s new JChem cartridge alpha version on All in Oracle database analytics Everything you did with Chemaxon can be done directly into the cartridge Seamless integration with legacy systems and. All

5 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 methods from Chemaxon and. All

6 and. All

7 ChemAxon functionality in KDE In-Oracle functions JChem IOE Database indexing Structural properties Filtering/searching Library enumeration Reactions KDE Library decomposition Library enumeration Reaction or R-groups based Enumeration rules/managment Diversity Analysis Import/ Preprocessing Default standard formats File format conversion 1D<->2D<->3D Clean file/table Standardization Duplicates checking Similarity filtering Diversity selection Property based filtering Structural properties Molecular properties Fingerprints calcualtion and. All

8 Applications 3 BBB Model (NeuralNet) and. All

9 Applications 4 Permeability model (Base Learner from Decision Tree method) and. All

10 Applications 5 Solubility model (multi linear model) and. All

11 Applications 6 Caco-2 cells model (NeuralNet) and. All

12 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 and. All

13 Applications 7 Shared resources experiments and. All

14 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 CDK and. All

15 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 CambridgeSoft and. All

16 An Innovative and Global Company London (HQ) European Field Office Shanghai Japanese Distributors Cambridge, MA HQ in London Founded in 1999 to commercialize award-winning research from Imperial College London Currently more than 70 staff in Europe and USA plus 20 developers in Shanghai and. All

17 In-Oracle Analytics by Scientists Ad Hoc Integration of Data and Applications Drag and Drop Programming Free Interactive in-database Analytics Rapid Deployment of EndUser Applications Knowledge Capture and Audit Trail and. All

18 Some Customer Comments... 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. workflow technology provides a scalable integration solution, enabling our scientists to develop, enhance and share discovery services. With, we will ensure that the technology we build our infrastructure upon is an industry standard. Stephen Calvert, Vice President, Cheminformatics, GSK. [ 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 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, technology will enable our scientists to translate their research into real decisions that can impact patient care. Prof. Michael Liebman, CSO, Windber Research Institute and. All

19 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. and. All

20 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 Solubility ESOL: Estimating Aqueous Solubility Directly from Molecular Structure Delaney, J. S.; J. Chem. Inf. Comput. Sci. ; 2004 ; 44(3) ; 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(6) pp 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. Xu; J. Chem. Inf. Comput. Sci.; 2004; 44(5) pp and. All

21 Thank you for your attention Thanks to CHEMAXON and. All