Moving Towards a Fully Integrated and Automated ELN Solution

1
Moving Towards a Fully Integrated and Automated
ELN Solution

• Sjaak Peelen, IT Project Manager
• Jos Rewinkel, Group Leader Medicinal Chemistry
• NV Organon

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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

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Organons commitment to RD

• 20 of turnover spent on RD.
• Large-scale clinical programs conducted
  worldwide.
• 20 of RD budget spent on external
  collaborations.
• 2,600 employees in RD.
• Departments for RD with multidisciplinary teams
  situated in 6 countries (from basic research to
  development).

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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

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Selection Phase Business 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

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Selection PhaseELN selected

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

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Starting PointCambridgeSoft ELN

• e-Notebook
• LTA for e-signing and e-witnessing and archiving
  pdfs

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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

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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

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Requirements BusinessLegal issues

• Quality of IP position guaranteed
• Audit trail stored
• Support for safety-related information (COSHH)

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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

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Requirements usersData registration

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

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Requirements usersSearch capabilities

• Search property fields
• Search both (sub)structures and reactions
• Free text searches
• Search across all notebooks

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Requirements ITIntegrations

• ISIS/Draw based
• Integration with in-house databases (Oracle)
• Integrate with in-house tool (Admin) for user
  role management

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RequirementsCustomizations needed

• Customization
• Integration
• ISIS/Draw
• In-house databases
• Admin
• Sample handling
• Configuration
• Handle COSHH
• Handle reaction optimization

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Customization Integrations
ELN
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Customization Sample 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.

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Customization Experiment 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

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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

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CustomizationSingle Reaction
The empty template at the start of an experiment
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CustomizationSingle Reaction Reagent Selector
Retrieve options
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CustomizationSingle Reaction Reagent Selector
Add to reaction options
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CustomizationSingle Reaction Integration
Button for Registration and Sample Handling
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CustomizationSingle Reaction Structures -
Samples
Specific Product Table (structures) and Sample
Table
Product Table Structure Properties
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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

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

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

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

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CustomizationParallel Synthesis Type Reactions
Reaction drawings are generated via the
enumeration

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CustomizationParallel Synthesis Type
Calculations
Generate the Calculation Table and start
calculations

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CustomizationParallel Synthesis Type Reactions
Reactant data can be updated via SD or csv files

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CustomizationParallel Synthesis Type Products

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CustomizationParallel Synthesis Type Products
Combined Product and Sample Table

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Intellectual Property Aspects e-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

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Intellectual Property Aspects CambridgeSoft ELN

• e-Notebook
• LTA for e-signing and e-witnessing and archiving
  pdfs

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Intellectual Property Aspects CambridgeSoft 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 (pdfs)

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Intellectual Property Aspects Authenticity
e-records
In order to be able to prove authenticity of
e-records (pdfs) 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.

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Introducing ELN Effect on timelines

• Implementation (phase 1) October 2004 - January
  2006
• Integrations (ISIS)
• Three sites (R D)
• Organon and CambridgeSoft development (resources)
• Patent records electronically archived

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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.

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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

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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

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Acknowledgements

• 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

• Michael Speed
• Dave McFadzen
• Johnny Bennett
• Anne-Laure Minard
• Serge Wilmouth
• Peter Hilberink
• Jos de Man
• Janine Spit
• Marc Broekhoven
• Pascal Delcour

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Thank you!