Building a Unified Drug Discovery Database

Transcription

1 Building a Unified Drug Discovery Database David M Parry Celltech 11 April 2002 Informatics Challenges with Mergers and Acquisitions 1

2 Celltech R&D Ltd Leading BioPharmaceutical Company 3 Research Sites Cambridge, UK Slough, UK Seattle, Wa., USA Small Molecule and Protein Based Therapeutics Significant Chemistry Resource 90 Chemists in UK 11 April 2002 Informatics Challenges with Mergers and Acquisitions 2

3 Evolution of Celltech Group June 1999 Celltech and Chiroscience primarily discovery organisation November 1999 Medeva added Pharmaceutical business added Cash generative Pharmaceutical Business Turnover 303 million, Profit 47.8 million April 2002 Informatics Challenges with Mergers and Acquisitions 3

4 Informatics Challenges Multi-Site Organisation Merging Data Sets Unifying Discovery Informatics 11 April 2002 Informatics Challenges with Mergers and Acquisitions 4

5 Data Quarantine Pre-Existing Collaborations with different partners on the same Target Celltech PDEIV program with Merck Chiroscience PDEIV program with Schering Plough practical aspects of collaborations were completed All data removed to private databases Gatekeeper for each dataset No Free access to data No risk of contamination between programs 11 April 2002 Informatics Challenges with Mergers and Acquisitions 5

6 Pre-Existing Discovery Informatics ISISHost for Chemical Registration Cambridge - Web based registration interface Individual users registered compounds Slough - registration interface Centralised Registration ActivityBase Different implementations IsisBase and Sargen for Data Retrieval Accord for Excel Accelrys and Tripos Modelling Software Web Tools for Molecular Property Prediction 11 April 2002 Informatics Challenges with Mergers and Acquisitions 6

7 Pre-Existing Slough Overview CTISIS ISISBase ActivityBase Excel CLISIS ISISBase 11 April 2002 Informatics Challenges with Mergers and Acquisitions 7

8 Pre-Existing Cambridge Overview ActivityBase Excel ActivityBase SARGEN CReg Accord 11 April 2002 Informatics Challenges with Mergers and Acquisitions 8

9 Transitional Solution Could Pre-Existing Components Service Needs Ongoing support of discovery activities Limited Changes What required to make things work as interim 11 April 2002 Informatics Challenges with Mergers and Acquisitions 9

10 Current Overview Accord CTISIS Concatenated Hview ISISBase CReg SARGEN Excel ActivityBase ActivityBase Spotfire 11 April 2002 Informatics Challenges with Mergers and Acquisitions 10

11 Informatics Opportunity Merger Presented Unique Opportunity Look at Existing Structure Adopt Best Practice Implement New Technology as required Manageable Task ca Compounds ca Biological Assay Data Points 11 April 2002 Informatics Challenges with Mergers and Acquisitions 11

12 User needs Who are the Customers Discovery scientists IT Group Support needs Everything in Oracle Open standards, cartridge technology Senior Management Enhance current capabilities Accessibility Scaleable 11 April 2002 Informatics Challenges with Mergers and Acquisitions 12

13 Business Rules There will be differences Units for Assays nm, µm, mm, M Breadth of Data returned to Database Single data point, all data, IC 50 curves Structures nitro groups, wiggly bonds Corporate Registration Number Format Write them IDBS Provide Glossary for ActivityBase Implement them 11 April 2002 Informatics Challenges with Mergers and Acquisitions 13

14 Building for the Future Activitybase to provide basis for biological data Expand to cover all biological data Chemical Registration and Data Retrieval New chemical registration database Oracle Cartridge Technology Extend functionality Include simple chemical search utility Data Retrieval Tools compatible with above Customisable Data Retrieval Tool Data Analysis Capability In House vs Off the Shelf Components 11 April 2002 Informatics Challenges with Mergers and Acquisitions 14

15 Proposed Workflow O OH OH Slough Accord CTISIS Concatenated Hview Oracle Chemistry Cartridge Chemistry Search ISISBase Cambridge CReg SARGEN SAR Search, Analysis and Visualisation Excel Series1 Series2-20 ActivityBase ActivityBase S Biology Search Spotfire 11 April 2002 Informatics Challenges with Mergers and Acquisitions 15

16 Will It Work? Proof of Concept Phase Demonstrate Technology Internally Educate Users Buy In to Project Introduce New Ways of Working Highlighted Data Curation Issues Chemical Structures Consistent different business rules between sites programmatic vs. manual changes Biological Data into Activitybase Common Fields Consistent for Linking Data 11 April 2002 Informatics Challenges with Mergers and Acquisitions 16

17 Current Status of Project Process for UD3 build Put in place components stepwise e.g. Spotfire configured for Abase and Isis Data clean-up Deployment Phased to enable workflow Stage 2 Incorporation of Data and Sample Management Desktop Spectroscopy Integration LC-MS browsers already in use nmr data 11 April 2002 Informatics Challenges with Mergers and Acquisitions 17

18 Issues and Considerations Define Requirements Users/IT/Management Business Rules Educate/Manage Expectations Proof of Concept User Driven Feedback Carry Users through Process Clear Vision 11 April 2002 Informatics Challenges with Mergers and Acquisitions 18

19 Acknowledgements John Bird John Rogers James Petts Richard Taylor Jeremy Davis Julie Warneck 11 April 2002 Informatics Challenges with Mergers and Acquisitions 19