From Custom R&D Web Implementations to Fully Operational E-commerce Sites: Technology and Examples

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1 From Custom R&D Web Implementations to Fully Operational E-commerce Sites: Technology and Examples Sheila Ash, Judith Bandy

2 Agenda From Custom R&D Web Implementations to Fully Operational E-commerce Sites: Technology and Examples Needs for e-r&d and e-commerce Pharmacopeia e-solutions Variety of Examples

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4 What is the Need?

5 e-commerce e-commerce Business to Business e-commerce to Reach $8.5tn in Gartner Sigma-Aldrich Internet Website Today accepts orders of $2.5m/month = 5% sales Expects to handle 50% sales through site by end 2003

6 e-r&d e-r&d If the industry is to exploit the real power of e-r&d, it must invest in innovative new technologies, build networked organizations and harness its knowledge capital. Pharma Silicon Rally: The Race to e-r&d - PriceWaterhouseCoopers E-R&D: computerisation of the R&D process

7 Issues Facing... Chemistry Vendors You need to provide customers with easy access to chemical data Your company s needs are unique - you require costeffective custom applications You need fast, cost-effective deployment and easy learning for customers

8 Issues Facing... Discovery Operations Your scientists and managers need easy access to chemical and biological data in Oracle Your company s needs are unique - you require costeffective custom applications You need fast, cost-effective deployment and easy learning for users

9 What is the Solution?

10 Enterprise Solutions based on RS 3 Discovery ORACLE Database Server Chemistry and Biology Search Engine High Performance, Open, Scalable Architecture Enterprise-wide Information Management Solutions Solutions RS 3 Powered Solutions Technology RS 3 Discovery Server ORACLE 8

11 RS 3 Intranet Application Builder Add-on module for RS 3 Discovery / HTS Enables you to build and deploy chemically-aware browser-based applications Enables you to easily create your own intranet applications that meet your exact needs Solutions Technology RS 3 IAB Applications Web Server RS 3 Discovery Server ORACLE 8

12 RS 3 IAB You need: A web server Some knowledge of HTML and Oracle Some programming ability / enthusiasm User-machines with Web Browsers (PC or Mac) Solutions Technology RS 3 IAB Applications Web Server RS 3 Discovery Server ORACLE 8

13 RS3 IAB Create HTML pages with any HTML editor Appearance, layout, style etc exactly as you want them Page content is dynamic - write HTML pages & insert tags where data is required Java Server Pages (JSP) tag library provided

14 RS 3 IAB - JSP Tag Library Java Server Pages (JSP) tag library manages: Oracle & RS 3 connections, the chemical database functions Execution of SQL statements & stored procedures Access & display of chemical structures Transfer of data between pages Simple programmatic constructs like loops and decisions...<tr> <td style="border-bottom:solid 2px; border-right:hidden">structure:</td> <td style="border-bottom:solid 2px"> <oxmol:displaymol id="compdisp" structure="<%=compstructure%>" width="200" height="150" allowedit="false"/> </td> </tr>

15 Key Concepts A Java Server Page is a HTML page + JSP file extension Java can be embedded. Server-side HTML tags can be embedded. Is compiled by JSP Servlet Engine into a Java Servlet. A Java Servlet is a Server-side Java program. Only one instance of a Servlet resides in memory. A call is made to a servlet for each HTTP request. A Servlet is multi-threaded. A Servlet Engine A Java program that manages multiple Servlets. Acts as an intermediary between a Servlet and the Web Server

16 A traditional Intranet Client Machine Network Web Server Link HTTP request (URL) sent to web server Page posted to the browser Web server locates page from URL HTML Pages

17 JSP Operation HTTP request (URL) sent to web server HTML sent on to the browser Web Server Web Server delegates request to JSP engine HTML passed on to the web server JSP Engine Servlets Servlet negotiates with database Corporate Oracle Database HTML Page + Java Code Compiled into a Servlet

18 RS 3 IAB: Advantages of JSP You develop HTML pages You concentrate on presentation not content generation Pages are auto-compiled into Servlets for efficiency Can mix n match with other tag libraries and Servlets It is an industry standard

19 RS 3 IAB: benefits Quick and easy to build your own, custom cheminformatics applications Precisely fit your needs Easy to change Excellent for creating task specific applications Cheap to deploy Integrate with other resources on the company Intranet

20 Intra/Internet Applications

21 Chemistry & Biology Workflow Single Synthesis Natural Products HTS Secondary In vivo Generic Structures Polymers Assay Protocols Assay Plate/ Matrix Setup CombiChem Synthesis Batch Tracking Database Setup Robotics Data Capture Registration Compound Management Plate Formatting Calculation Compound Catalogs Analysis Compound Selection Curve Fitting Data Reduction Formulations Data Analysis and Posting Validation 3rd party Collaboration Lead Compound Drug Candidate

22 Where Our Applications Fit Single Synthesis Natural Products HTS Secondary In vivo Generic Structures Polymers Combichem CombiChem Synthesis Batch Tracking Assay Protocols Database Setup Ferring Robotics Assay Plate/ Matrix Setup Data Capture Compound Catalogs Registration Specs Sigma-Aldrich RS 3 Inventory Compound Management Analysis Compound Selection Plate Formatting Curve Fitting Calculation Screening Data Reduction Formulations Data Analysis and Posting Validation 3rd party Collaboration Lead Compound Drug Candidate

23 Exploiting RS 3 Discovery Architecture

24 Sigma-Aldrich

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26 Combichem

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29 Inventory 96 well plate Sheila Ash

30 Ferring

31 Screening

32 SpecsNet

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34 Summary Complements existing tools and applications Easy to build simple interfaces for specific tasks Puts you in control Create your own company-specific tools, change them as often as you need Make data available where it is needed Build your own cheminformatics data portal Cost-effective Development is fast Easy to deploy to every desktop Short learning curve for users

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36 Advantages of RS 3 powered Intranet and Internet Applications Fast and Easy to Develop simple applications take a few hours Fast and Easy to Deploy no need to modify user s desktop Browser-based Applications are Easy to Learn data made accessible Applications Meet Organisation's Requirements no shrink-wrapped constraints

37 Pharmacopeia Cheminformatics

38 Pharmacopeia s Software Division