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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 l.jpg

Moving Towards a Fully Integrated and Automated ELN Solution

Sjaak Peelen, IT Project Manager

Jos Rewinkel, Group Leader Medicinal Chemistry

NV Organon


Outline l.jpg
Outline

  • Organon

  • Driving forces for ELN

  • Selection phase

  • Starting point

  • Requirements (Business, User, IT)

  • Customizations

  • Intellectual properties aspects

  • Introducing ELN

  • Lessons learned


Organon key facts l.jpg
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


Organon s commitment to r d l.jpg
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).


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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


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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 PhaseBusiness Case

  • Based on

  • Time saved per chemist per week

  • Capture of chemical reactions

  • More efficient transfer from R to D

  • Faster patent compilation


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Selection PhaseCritical issues

  • User-friendliness and added value for chemists

  • Integration into current IT-infrastructure (ISIS)

  • Reaction management

  • Legal/patent issues (record keeping)

  • Cost


Selection phase eln selected l.jpg
Selection PhaseELN selected

  • Based on - the critical issues

  • - the user requirements

  • - a pilot (!)

  • the ELN from CambridgeSoft was selected


Starting point cambridgesoft eln l.jpg

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


Starting point cambridgesoft e notebook features l.jpg
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


Requirements business corporate data handling l.jpg
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


Requirements users data registration l.jpg
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


Slide19 l.jpg

Customization Integrations

Inventory

ACD

Reagent Selector

Screen db

Structure

LTA

Sample db

ISIS/Draw

‘Admin’

ELN


Customization sample handling l.jpg

  • 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.


Customization experiment types l.jpg
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


Customization experiment type data samples l.jpg
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’


Customization single reaction l.jpg

Double click

starts ISIS/Draw

Reagent

Selector

CustomizationSingle Reaction

The empty template at the start of an experiment:


Customization single reaction reagent selector l.jpg
CustomizationSingle Reaction; Reagent Selector

Retrieve options:


Customization single reaction reagent selector25 l.jpg
CustomizationSingle Reaction; Reagent Selector

Add to reaction options:


Customization single reaction integration l.jpg
CustomizationSingle Reaction; Integration

Button for Registration and Sample Handling


Customization single reaction structures samples l.jpg

‘Sample Table’:

Sample

Properties

CustomizationSingle Reaction; Structures - Samples

Specific ‘Product Table’ (structures) and ‘Sample Table’

‘Product Table”:

Structure

Properties


Customization experiment type data samples28 l.jpg
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’


Customization parallel synthesis type generic rxn l.jpg
CustomizationParallel Synthesis Type; Generic Rxn

Start by drawing a generic reaction via ISIS/Draw


Customization parallel synthesis type reactants l.jpg
CustomizationParallel Synthesis Type; Reactants

Add Reactants by drawing or Import Reactants via SD-file


Customization parallel synthesis type enumeration l.jpg
CustomizationParallel Synthesis Type; Enumeration

Enumerate to generate the structures of products

from the reactants


Customization parallel synthesis type reactions l.jpg
CustomizationParallel Synthesis Type; Reactions

Reaction drawings are generated via the enumeration


Customization parallel synthesis type calculations l.jpg
CustomizationParallel Synthesis Type; Calculations

Generate the Calculation Table and start calculations:


Customization parallel synthesis type reactions34 l.jpg
CustomizationParallel Synthesis Type; Reactions

Reactant data can be updated via SD or csv files:


Customization parallel synthesis type products l.jpg

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


Customization parallel synthesis type products36 l.jpg
CustomizationParallel Synthesis Type; Products

Combined ‘Product and ‘Sample Table’


Intellectual property aspects e records l.jpg
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


Intellectual property aspects cambridgesoft eln l.jpg

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


Intellectual property aspects cambridgesoft lta features l.jpg
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)


Intellectual property aspects authenticity e records l.jpg
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.


Introducing eln effect on timelines l.jpg
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


Slide42 l.jpg

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.


Slide43 l.jpg

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


Lessons learned l.jpg
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


Acknowledgements l.jpg
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



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