MDL UGM April 2007

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Presentation given at MDL User Group Meeting in April 2007

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MDL UGM April 2007

  1. 1. Chemistry Informatics at Pfizer: Past, Present, and Future Chris L. Waller, Ph.D. World Wide Chemistry Informatics Pfizer Global Research and Development [email_address]
  2. 2. Outline <ul><li>Drug Discovery Factoids </li></ul><ul><li>Service Oriented Architecture </li></ul><ul><li>Application Integration </li></ul><ul><li>Putting it all Together </li></ul>
  3. 3. Factoids
  4. 4. R&D: Long, Expensive and Risky 16 14 12 10 8 6 4 2 0 Years Cost = $1.3B/new drug Target Selection Chemical Selection Clinical Trials Launch Discovery (2-10 years) Pre-clinical Testing Laboratory and animal testing Phase 1 20-80 healthy volunteers - safety and dosage Phase 2 100-300 patient volunteers efficacy & safety Phase 3 3,000-5,000 patient volunteers used to monitor adverse reactions to long-term use FDA Review/ Approval
  5. 5. Productivity is Decreasing Source: PhRMA, FDA, Lehman Brothers; The 2004 Industry R&D Expense is an estimate Annual NME Approvals Industry R&D Expense ($ Billions) R&D Investment NME Approvals
  6. 6. Informatics Costs are Rising…and Budgets are Shrinking <ul><li>Pharmaceutical companies are looking at comparators to estimate what the appropriate level of IT/informatics spend should be </li></ul><ul><ul><li>Airlines, Automotive…(these companies spend ~2% of revenue on IT) </li></ul></ul><ul><li>Federal Express </li></ul><ul><ul><li>2005 Revenue: $31.5B </li></ul></ul><ul><ul><li>IT Budget: $1B </li></ul></ul><ul><ul><li>3% </li></ul></ul><ul><li>Pfizer </li></ul><ul><ul><li>2005 Revenue: $50.8B </li></ul></ul><ul><ul><li>IT Budget: $1.8B </li></ul></ul><ul><ul><li>3.5% </li></ul></ul>
  7. 7. <ul><li>Decreasing Budgets Increasing User Demands </li></ul><ul><li>.. Are Drivers Towards </li></ul><ul><ul><li>Infrastructure Changes </li></ul></ul><ul><ul><ul><li>Simplification </li></ul></ul></ul><ul><ul><ul><li>Flexibility </li></ul></ul></ul><ul><ul><ul><li>Standards </li></ul></ul></ul><ul><ul><li>Software Implementation Changes </li></ul></ul><ul><ul><ul><li>Development Of Reusable Software </li></ul></ul></ul><ul><ul><ul><li>Think Services! </li></ul></ul></ul><ul><ul><ul><li>Think Components! </li></ul></ul></ul>Consequences …
  8. 8. Service Oriented Architecture
  9. 9. Service Oriented Architecture
  10. 10. Service Oriented Architecture workflow solution Web services orchestrate composite applications pipelines activity modular reuse Business process capabilities
  11. 11. SOA – WW Chemistry Informatics workflow solution capabilities Presentation Component Enumeration Service Registration Service Uniqueness Checking Service Search Service Validation Service Design Component Property Calculation Service Enumerate Search Design Register Identify Display Validate Compute
  12. 12. SOA – WW Chemistry Informatics Enumeration Service Registration Service Uniqueness Checking Service Search Service Validation Service Design Component Property Calculation Service Presentation Component Components Services
  13. 13. SOA – WW Chemistry Informatics Components Services GUI Interface Wrapper Calculator Interface
  14. 14. Chemical Structure Service GUI Components Calculation Services Search Databases Search Technologies Structure Service API CSS <ul><li>Key Customer Advantages </li></ul><ul><li>Accurate Data </li></ul><ul><li>High performance </li></ul><ul><li>Enhanced toolset </li></ul><ul><li>“ one stop shopping” </li></ul><ul><li>fast data integration </li></ul><ul><li>consistent user interface </li></ul><ul><li>Key Informatics Advantages </li></ul><ul><li>vendor agnostic </li></ul><ul><li>decreased implementation time </li></ul><ul><li>fast learning curve for implementation </li></ul><ul><li>technology changes without GUI impact </li></ul><ul><li>launch pad for SOA implementations </li></ul>
  15. 15. From Capabilities to Workflow Presentation Component Enumeration Service Registration Service Uniqueness Checking Service Search Service Validation Service Design Component Property Calculation Service Enumerate Search Design Register Identify Display Validate Compute “ Register” - Commit capabilities Workflow
  16. 16. Tool Integration Registration Service Uniqueness Checking Service Search Service Validation Service “ Register” - Commit Register Presentation Component Accord SDK Accord SDK Workflow Accord Structure Checker / Accord Chemistry Cartridge Accord Chemistry Cartridge Accord Chemistry Java Object MN.Tautomer /
  17. 17. Application Integration
  18. 18. Drug Finders Proprietary Literature Patents Public Domain Simulation The Next Big Thing! <ul><li>Increased need for: </li></ul><ul><li>Data Integration </li></ul><ul><li>Application Integration </li></ul>
  19. 19. Drug Discovery Lead Series Synthesis & Purification GAPS Sample Characterization AP-3 ACDLabs SpecMan Biological Testing Biology eNotebook Sample Registration CombiChem Registration MedChem Registration Synthetic Strategy Reagent Selector Chemistry eNotebook SMART ACD Hypothesis Generation Beilstein Crossfire (e-)Literature SciFinder Interpretation of Results ISISBase (ISIS for Excel) Spotfire Computational Chemistry Tools
  20. 20. Typical Desktop Footprint
  21. 21. Application Integration – Office Style File Edit View Go Actions Tools Help Access Pharm. Data Manage Workflow Design Compound Synthesize Cpd. … Triage HTS Data <ul><li>Load Data </li></ul><ul><li>Cluster </li></ul><ul><li>Visualize Data </li></ul><ul><li>Identify Hits </li></ul>Embedded Views Link to Native Application
  22. 22. Beware! <ul><li>Completely customizable </li></ul><ul><li>Connect to multiple servers / databases </li></ul><ul><li>Real time data </li></ul><ul><li>Window linking </li></ul><ul><li>Web browsing </li></ul><ul><li>Research </li></ul>http://www.grotrader.com
  23. 23. One Possible Solution?
  24. 24. User-centered Design
  25. 25. Composite Applications
  26. 26. Putting it all Together
  27. 27. 2006: Legacy of The Lipitor Years Comp Chem Toolkit Compound Search Service Compound Lookup Service Common Services PLP Web Services Molecule Databases SARMart Registration Manager Query Engine Enumeration Service Prop. Calc. Engine Adapters Structures PGVL GCSW RGate Adapters Reaction Databases PCAT AP-3 GAPS CeN MoViT Pipeline Pilot Spotfire ISISDraw ChemDraw MarvinDraw ChimePro ACJO Uniqueness Checker Verify and Validate Marvin
  28. 28. 2007: Thinning the Herd Comp Chem Toolkit Compound Search Service Compound Lookup Service Common Services PLP Web Services SARMart Registration Manager Query Engine Enumeration Service Prop. Calc. Engine Structures PGVL GCSW RGate PCAT AP-3 GAPS CeN MoViT Pipeline Pilot Spotfire ISISDraw* ChimePro ACJO Uniqueness Checker Verify and Validate Discovery Gate MDLDraw Discovery Gate Beilstein MDL External CSS Database Discovery Gate ACD Adapters *ISISDraw is declining technology – MDLDraw is emerging
  29. 29. Future State Analysis Workbench Innovation Sandbox Synthesis Workbench Data Access Workbench Design Workbench Comp Chem Toolkit Compound Search Service Compound Lookup Service Common Services PLP Web Services SARMart Registration Manager Query Engine Enumeration Service Prop. Calc. Engine Structures Research Gateway (RGate) Chemistry eNotebook (CeN) Integrated Design Desktop (IDD) Spotfire MDLDraw Uniqueness Checker Verify and Validate MDL External Prous, IBM, etc. Discovery Gate ACD Adapters Pipeline Pilot Internal Other External CSS Database
  30. 30. Conclusions
  31. 31. Benefits <ul><li>Deploy Best in Class services </li></ul><ul><ul><li>Implement best fit for purpose </li></ul></ul><ul><ul><li>Diverse set of tools and technologies within harmonic infrastructure </li></ul></ul><ul><li>Fixed Capability – Flexible Implementation </li></ul><ul><ul><li>Quick adaptation </li></ul></ul><ul><ul><ul><li>to vendor implementations (technology) </li></ul></ul></ul><ul><ul><ul><li>to cost driven technology changes (infrastructure) </li></ul></ul></ul><ul><ul><ul><li>to cost driven vendor selections (procurement) </li></ul></ul></ul><ul><li> Best decision making tools for our clients, while reducing support burden to allow for innovation during fixed budget cycles </li></ul>
  32. 32. Many thanks to … <ul><ul><li>Bo Chao </li></ul></ul><ul><ul><li>Henry Dayringer </li></ul></ul><ul><ul><li>Kevin Hebbel </li></ul></ul><ul><ul><li>Matthias Nolte </li></ul></ul><ul><ul><li>Michael Smith </li></ul></ul><ul><ul><li>Abraham Thomas </li></ul></ul><ul><ul><li>Leiming Zhu </li></ul></ul>And many others!
  33. 33. Questions

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