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Moving Towards a Fully Integrated and Automated ELN Solution

Moving Towards a Fully Integrated and Automated ELN Solution. Sjaak Peelen, IT Project Manager Jos Rewinkel, Group Leader Medicinal Chemistry NV Organon. Outline. Organon Driving forces for ELN Selection phase Starting point Requirements (Business, User, IT) Customizations

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Moving Towards a Fully Integrated and Automated ELN Solution

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  1. Moving Towards a Fully Integrated and Automated ELN Solution Sjaak Peelen, IT Project Manager Jos Rewinkel, Group Leader Medicinal Chemistry NV Organon

  2. Outline • Organon • Driving forces for ELN • Selection phase • Starting point • Requirements (Business, User, IT) • Customizations • Intellectual properties aspects • Introducing ELN • Lessons learned

  3. Organon: key facts • Organon is the human health care business unit of Akzo Nobel • Founded in 1923 • A global company • Present in 60 countries • Operates from shared head offices in Oss, The Netherlands and Roseland, New Jersey, USA • Number of employees worldwide: around 15,000 • Products sold in over 100 countries

  4. Organon’s commitment to R&D • 20 % of turnover spent on R&D. • Large-scale clinical programs conducted worldwide. • 20 % of R&D budget spent on external collaborations. • 2,600 employees in R&D. • Departments for R&D with multidisciplinary teams situated in 6 countries (from basic research to development).

  5. Driving forces for ELN • Knowledge management aspects: • Make detailed chemistry accessible for future experiment design (intellectual capital!) • Efficiency in the lab: • Avoid duplication of effort • Automate laborious routine tasks

  6. Selection PhaseScope • Audience: • Medicinal chemists Research: Newhouse (UK) and Oss (NL) • Process chemists Early Development: Oss (NL) and Riom (F) • Total: 280 users • Fully replaces paper lab journals • Non-validated environment for ELN • ISIS-based system for compound registration

  7. Selection PhaseBusiness Case • Based on • Time saved per chemist per week • Capture of chemical reactions • More efficient transfer from R to D • Faster patent compilation

  8. Selection PhaseCritical issues • User-friendliness and added value for chemists • Integration into current IT-infrastructure (ISIS) • Reaction management • Legal/patent issues (record keeping) • Cost

  9. Selection PhaseELN selected • Based on - the critical issues • - the user requirements • - a pilot (!) • the ELN from CambridgeSoft was selected

  10. ELN Client E-Notebook middle-tier LTA Middle-tier pdf e-Notebook DB LTA DB Starting PointCambridgeSoft ELN • e-Notebook • LTA for e-signing and e-witnessing and archiving pdf’s

  11. Starting PointCambridgeSoft e-Notebook features • Configurable • Reaction support and parallel synthesis support • Searching including Full-text, structure and reaction • Chemdraw for structure drawing • Microsoft Office integration • Off-line working functionality • Auto-text

  12. Requirements BusinessCorporate data handling • Store, manage and retrieve chemical reactions • Record all experimental data electronically • ELN should be configurable to implement Organon business rules • Standardization (of notebook page layouts) • Minimize repetitive work • Compound registration from within ELN into in-house databases

  13. Requirements BusinessLegal issues • Quality of IP position guaranteed • Audit trail stored • Support for safety-related information (COSHH)

  14. Requirements usersExperiment preparation • Describe experimental procedures in a structured way, but allowing for variations in experimental set-up • Draw reaction schemes by • Selecting structures of reagents and reactants • Drawing structures of products • Copying from existing experiments • Perform simple calculations • Support for parallel synthesis (enumeration) • Support for reaction optimization • Support for safety-related information (COSHH) • Record sample information

  15. Requirements usersData registration • Register reactions • Register observations and key results • Insert images (of spectra) • Register data of structures and samples into in-house databases

  16. Requirements usersSearch capabilities • Search property fields • Search both (sub)structures and reactions • Free text searches • Search across all notebooks

  17. Requirements ITIntegrations • ISIS/Draw based • Integration with in-house databases (Oracle) • Integrate with in-house tool (‘Admin’) for user role management

  18. RequirementsCustomizations needed • Customization • Integration • ISIS/Draw • In-house databases • ‘Admin’ • Sample handling • Configuration • Handle COSHH • Handle reaction optimization

  19. Customization Integrations Inventory ACD Reagent Selector Screen db Structure LTA Sample db ISIS/Draw ‘Admin’ ELN

  20. Reaction Structure • ELN: based • Results are sample based: • reaction • isolation SAMPLE(S): Analysis & Testing (= sample properties) CustomizationSample handling • In one experiment several samples with the same structure • can be isolated (e.g. different purity). Therefore, one • structure can apply to several samples in one experiment.

  21. CustomizationExperiment Types • In general two types of experiments can be identified: • Single reaction: - one reaction • - the goal of the experiment is diverse • (e.g. synthesis single compound, • reaction exploration, • reaction optimization, • re-supply) • Parallel synthesis: - many parallel reactions that have the • same actions but different reagents • - the aim of the experiment is to make • a large number of analogue compounds

  22. CustomizationExperiment Type - Data - Samples • The Single Reaction Type: • Flexibility is key: - text-book reactions, - exploration, - optimization, - re-supplies • Import compound data via ‘Reagent Selector’: - retrieval tool - add data one by one • Many samples with the same structure: - specific ‘Product Table’ and ‘Sample Table’

  23. Double click starts ISIS/Draw Reagent Selector CustomizationSingle Reaction The empty template at the start of an experiment:

  24. CustomizationSingle Reaction; Reagent Selector Retrieve options:

  25. CustomizationSingle Reaction; Reagent Selector Add to reaction options:

  26. CustomizationSingle Reaction; Integration Button for Registration and Sample Handling

  27. ‘Sample Table’: Sample Properties CustomizationSingle Reaction; Structures - Samples Specific ‘Product Table’ (structures) and ‘Sample Table’ ‘Product Table”: Structure Properties

  28. CustomizationExperiment Type - Data - Samples • Parallel Synthesis Type: • The same action for many entries: - automation is key • Import reactant data via SD-files: - no search capability - many data in one go • Enumeration tool available to generate the structures of • products from the reactants • Update reactant/product data via SD or csv files • Occasionally multiple samples with the same structure: - combined ‘Product and ‘Sample Table’

  29. CustomizationParallel Synthesis Type; Generic Rxn Start by drawing a generic reaction via ISIS/Draw

  30. CustomizationParallel Synthesis Type; Reactants Add Reactants by drawing or Import Reactants via SD-file

  31. CustomizationParallel Synthesis Type; Enumeration Enumerate to generate the structures of products from the reactants

  32. CustomizationParallel Synthesis Type; Reactions Reaction drawings are generated via the enumeration

  33. CustomizationParallel Synthesis Type; Calculations Generate the Calculation Table and start calculations:

  34. CustomizationParallel Synthesis Type; Reactions Reactant data can be updated via SD or csv files:

  35. Generate Sample Codes Register in Structure database Register in Sample database Update Sample database Manage Samples Generate structures of Products Update Product data CustomizationParallel Synthesis Type; Products

  36. CustomizationParallel Synthesis Type; Products Combined ‘Product and ‘Sample Table’

  37. Intellectual Property Aspectse-Records • Advantages • No time lost in routing notebooks • Notebook immediately available • No time lost pasting or binding pages • No unreadable handwritings • Faster patent preparations • Disadvantages • New procedures and infrastructure needed to guarantee authenticity availability of the e-record

  38. ELN Client E-Notebook middle-tier LTA Middle-tier pdf e-Notebook DB LTA DB Intellectual Property AspectsCambridgeSoft ELN • e-Notebook • LTA for e-signing and e-witnessing and archiving pdf’s

  39. Intellectual Property AspectsCambridgeSoft LTA features • Electronic signatures and witnessing workflow • Rendering of e-Notebook experiments into pdf for a long-term archive • Archival storage and retrieval of rendered experiments (pdf’s)

  40. Intellectual Property AspectsAuthenticity e-records In order to be able to prove authenticity of e-records (pdf’s) the following is done: • Use of e-signatures • Validate LTA server and application • Have proper procedures, agreed by Patents, for e-signing, maintenance, migrations, restoring etc.

  41. Introducing ELNEffect on timelines • Implementation (phase 1): October 2004 - January 2006 • Integrations (ISIS) • Three sites (R & D) • Organon and CambridgeSoft development (resources) • Patent records electronically archived

  42. Introducing ELN Going live • Roll out in two phases • Every user gets a training in ELN before getting started • Phase 1 • Testers will be the first group that go live. As a result, the learning curve already started during testing. • The first users will be the pioneers in the electronic work-flow • The first users are distributed across all labs to gain experience in all work-flows and chemistry • Phase 2 • All chemists go live with improved version of ELN • The pioneers can assist on the labs as experienced ELN-users to answer hands-on questions.

  43. Introducing ELN Changes in “Culture” • Change from a familiar paper work-flow to a new electronic work-flow: Learning curve • Electronic signing & witnessing and archiving • Open nature, share information • English is the preferred language

  44. Lessons Learned • It is crucial to identify all work-flows to understand the work at different departments and to be able to handle them in ELN: strong user involvement needed. • Good choice to only focus on Chemistry notebook first • Hands-on testing is very important • Be careful that testers do not become test-sick • The devil is in the detail • Legal requirements sometimes interfere with knowledge management requirements

  45. Acknowledgements • Michael Speed • Dave McFadzen • Johnny Bennett • Anne-Laure Minard • Serge Wilmouth • Peter Hilberink • Jos de Man • Janine Spit • Marc Broekhoven • Pascal Delcour • Peter van Wezenbeek • David Jaap • Joan McGillycuddy • Ton Bolier • Richard Abbink • Jan Wertenbroek • Tiny van Lanen • Ernest den Bekker • Marcel van den Bogaard • Jean-Paul Bierman • Testers • Josh Bond • Fred Putnam • Mark Jackson • Stacey Fellows

  46. Thank you!

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