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TEIJIN PHARMA LIMITED Sogawa Ryo (Medicinal Chemist) 14 June, 2007

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Presentation on theme: "TEIJIN PHARMA LIMITED Sogawa Ryo (Medicinal Chemist) 14 June, 2007"— Presentation transcript:

1 TEIJIN PHARMA LIMITED Sogawa Ryo (Medicinal Chemist) 14 June, 2007
Development of a web-based compound database system at TEIJIN Pharma: Integration of the compound database and other existing systems TEIJIN PHARMA LIMITED Sogawa Ryo (Medicinal Chemist) 14 June, 2007

2 About TEIJIN Group Teijin Limited, established in 1918, was the first Japanese company to produce rayon, and has remained an innovator and leader in the development and commercialization of fibers. Since then, Teijin has capitalized on its expertise in fibers to diversify into other fields. Today, Teijin’s operations encompass four segments: 1. Fibers and Textiles 2. Films and Plastics 3. Pharmaceuticals and Home Health Care 4. Newly Developed Businesses At present, Teijin is utilizing its proprietary technologies to expand into promising new areas, notably health-care products and services, advanced materials and information media.

3 Organization of the Teijin Group (as of October, 2003)
TEIJIN FIBERS LIMITED (Textile Fibers) Teijin Group President &CEO Toru Nagashima TEIJIN TECHNO PRODUCTS LIMITED (Industrial Fibers) NI TEIJIN SHOJI CO., LTD. (Fiber Products Marketing) TEIJIN FILMS LIMITED, TEIJIN DUPONT FILM GLOBALJVS (Film) TEIJIN CHEMICALS LIMITED (Plastics) TEIJIN PHARMA LIMITED Pharmaceutical Business Unit & Home Healthcare Business Unit INFOCOM CORPORATION (IT Business) New Business Development Business Group

4 Pharmaceutical Products
In House Products Indication Onealfa Alfacalcidol (1αOHVD3) Osteoporosis, Renal Bone Disease Bonalfa Tacalcitol (1α,24(OH)2VD3) Psoriasis (Ointment, Cream, Lotion and High conc. ointment) Venilon Sulfonated γ-globulin Severe Infectious Diseases Kawasaki Disease Idiopathic Thrombocytopenic Purpura Guillain-Barre Syndrome Anact C Activated Protein C Protein C Deficiency Rhinocort Steroid Powder Spray (Nasal) Allergic Rhinitis Aftach Mucosa Adhesive Steroid Tablet (Mouth) Aphthous Stomatitis Salcoat Steroid Powder Spray (Mouth) Diffuse Aphthous Stomatitis Antup ISDN Patch Angina Pectoris

5 Pharmaceutical Products
License-in Products Indication Products from B. Ingelheim Laxoberon Sodium Picosulfate Laxative Atrovent HFA Ipratropium Bromide Asthma, COPD Mucosolvan Ambroxole HCl Expectorant Spiropent Clenbuterol HCl Asthma, Urinary Incontinence Product from Merck (Gentili) Teiroc Alendronate, iv Hypercalcemia of Malignancy Bonalon Alendronate, po Osteoporosis Product from Fresenius Saliveht Artificial Saliva Dry Mouth Product from KAKETSUKEN Bolheal Fibrinogen Powder Adhesion/Closure of Tissue Product from Morishita Jintan Solmiran Ethyl Icosapentate Peripheral Arterial Disease

6 Research & Development
R&D Investment 15% of the turnover Research Institute: Founded in 1974 at Hino-city, Tokyo GLP Safety Evaluation Center (1982) New Pharmacological Research Center (1994) New Pharmacokinetic Research Center (1998) New Pharmaceutical Research Center (1998) ca. 300 Researchers Clinical Development Tokyo Office, ca 80 staff Teijin America, Inc. (Princeton, NJ, USA)

7 Why TPM Started Re-building Cheminformatics system?

8 Increasing Data in Early Research Stage
Background Increasing Data in Early Research Stage Increasing number of compounds Wide variety of parameters (eADME、eTox・・・) Needs for Efficient Feed-back Speeding-up the work flow cycle Diversified Researchers are Involved Researchers with diversified background Various Data in Various Formats Biological activity, ADME, Safety, ... Excel, Oracle DB, Word document...

9 Increasing Numbers of Compounds
10 times increase in 10 years Clear contribution of combinatorial chemistry (red in figure)

10 Wide Variety of Parameters
Increasing number of parameters from “wet” experiment Optimization of one parameter (activity)  Simultaneous optimization of multiple parameters Computational parameters Tens of chemical descriptors are available for SAR analysis The size of data researchers have to consider is (#compounds) x (#parameters)!!

11 Work Flow Cycle Drug Discovery work flow Chemistry Accelrys software
Academic software ISIS/Base >> JChem (Web Browser) Accord for Excel Design Analytical Drug Discovery work flow Data Analysis HTS Spotfire Biology ADMET ActivityBase

12 Requests to Cheminformatics Tools (from Researchers)
Interactive browsing and analysis on multiple compounds/parameters information Stable handling of huge data Easy registration and access to various data source No special skill needed Satisfy different needs of researchers of different background

13 Problems Platform migration from ISIS to Isentris Separated networks
Continuity of support for ISIS/Host was unclear Limitation by ISIS/Base(ISIS/PL) development environment Separated networks TEIJIN global Network(for office work) , Handling office documents Research institute LAN(for laboratory work) Cheminformatics、Computational Chemistry Laboratory Automation License costs Increasing number of named user licenses

14 Chemical DB Migration

15 Aim Aim Re-building of compounds DB system without ISIS
Data can be registered/browsed from individual clients for each researcher in various sections Migration to Web-based compound DB system Compounds DB Assay DB Web browser Researcher

16 The Project Time Line 2006/10 New system started Start of the project
’05.10 Start of development ’06.04~ Start of operation ’06.10~ TPM: 6 chemists 2 assay Infocom: 2 IT Examination of platforms User WG Problems -> Specifications Structure search Development Environment Design Work flow analysis System structure Test Data migration Development Introduction User Interface DB contents 2006/10 New system started

17 Platform Examination To which platform should we migrate?
Structure search function? → speed、accuracy The system must precisely recognize various complex chemical structures!! Development environment?→ language、OS Candidates JChem: ChemAxon Accord: Accerlys StructureBase: IDBS ChemOffice: CambridgeSoft Isentris: MDL

18 Platform Examination Requirement Candidates
Improvement of user accessibility → Web based system Integration of aplications → Structure search with SQL Uniform user interface → Chemical editor Management of all in house compounds→ Precise structure handling Low cost Candidates JChem: ChemAxon Accord: Accerlys StructureBase: IDBS ChemOffice: CambridgeSoft Isentris: MDL

19 Why JChem? Advantages of JChem Affinity with web technology
Java (Future) handling of more diverse data source Sufficient basic functions substructure and similarity searching inserting and modifying data in structure tables manipulating structures SDfile, Molfile, SMILES import/export Chemical editor MarvinSketch : for structure input and modification MarvinView : for displaying structures

20 JChem - Chemistry Engine
JChem Base JDBC Structure search with Java Class → Searchable in many DBs(Oracle, MySQL, MSSQL Server, MS Access, DB2, PostgreSQL etc… ) JChemSearch searcher = new chemaxon.jchem.db.JChemSearch(); searcher.setConnectionHandler(ch); searcher.setSearchType(JChemSearch.SUBSTRUCTURE) searcher.setQueryStructure(“c1ccccc1”); searcher.setStructureTable(“SCOTT.STRUCTURES”);; int[] results=searcher.getResults(); JChem Cartridge for Oracle Oracle data cartridge Structure search with SQL → Non- Java environment is possible(VB, VC++, .NET etc…) SELECT cd_id FROM scott.jchemtable WHERE jc_contains(smiles, 'CN1C=NC2=C1C(=O)N(C)C(=O)N2C') = 1; 情報参照先 JChem

21 SQL Plus / DB aplication JChem Cartridge Engine
JChem - Architecture SQL Plus / DB aplication JChem Server Oracle JChem Streams Adapter HTTP JChem Streams search engine JChem Cartridge JChem Base JChem Cartridge Engine Search Engine jc_contains JDBC Cache ・・・ Cache JChem Core index table index table

22 Integration of Aplications
DB contents In house compound DB ISIS/Base remote DB customized using ISIS/PL Registration of synthesized compounds, corporate ID generation main fields: corporate ID, project name, Lot No., purity, synthetic method etc Stock reagent DB ISIS/Base remote DB customized using ISIS/PL main fields: container ID, supplier, catalog No., stocked place, user etc Abase Browser Browsing Activity Base(Assay / ADME)

23 Network -> Web Browser ActivityBase Accord for Excel ChemOffice
ISIS/Base ActivityBase Accord for Excel ChemOffice File Server SpotFire Server Documents Analysis files Teijin Pharma’s Lab Network -> Web Server Oracle Server ISIS/Host Server Oracle Server Accelrys software Academic software ISIS Database -> JChem Database ActivityBase Database Spotfire Database

24 Work Flow Drug Discovery work flow Chemistry ->JChem (Web Browser)
Accelrys software Academic software ISIS/Base Accord for Excel Design Analytical Drug Discovery work flow Data Analysis HTS Spotfire Biology ADMET ActivityBase

25 System Server Client compound DB system JChem Server Standardizer Java
MarvinSketch MarvinView JChem Base Internet Explorer Tomcat HTTP JDBC JDBC HTTP Oracle JChem Cartridge

26 TELI - TEIJIN PHARMA Laboratory Informatics System
Cheminformatics technologies (mainly chemical DB) has been successfully applied to medicinal chemistry research. As a next step, we are planning to introduce and establish “Laboratory Informatics” technology, which enables us to directly handle “wet” data from various experiments. This system development is the start point of such an approach, and we named this system using the words, “Laboratory Informatics System”.

27 TELI - TEIJIN PHARMA Laboratory Informatics System

28 TELI - TEIJIN PHARMA Laboratory Informatics System

29 TELI - TEIJIN PHARMA Laboratory Informatics System

30 Spotfire Modules for JChem
An application using Chemistry Framework Data Provider (DB connecting module) Link to the structure data (.mol format) from Spotfire Server Integration of structural data and non-structural data Structure search from Spotfire Pick up the search result from Spotfire Structure Renderer (Structure drawing module) Exchange structure data into EMF(Enhanced Meta File) Display on screen

31 Spotfire Modules for JChem
View Structure In Table Structure search Structure Viewer File Exporting

32 Future Plan Taking advantage of the Web based system・・・
Seamless integration with various data sources Chemometric descriptors Analytic data Link to non-uniform data(ex. in vivo experiment result) Documents, reports Easy access to data → More efficient data feed-back!! Cross-database-search by structure / keyword Additional functions using JChem(Marvin) features Highlighting structures, Alignment, Clustering Development of new tools which works on other platforms Structure handling from MSOffice(Excel, Word...)

33 Future Plan Manager Web browser Project Leader Web browser Researcher
Compound DB Web browser Assay DB Analytic Data Documents

34 We are moving into next generation!!
Conclusion Client/Server -> Web based application Improvement of accessibility Easy user interface Decrease maintenance costs In-house development Optimized for in-house workflow Future development We are moving into next generation!!

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