The document discusses enhancing pharmaceutical research efficiency through data integration, focusing on the Reaxys database, which centralizes and harmonizes chemical information. It highlights the challenges of fragmented chemical information access and presents two models for content integration: federated and warehouse models, each with their advantages and drawbacks. The integration case study of Roche demonstrates successful implementation by linking various e-notebooks and databases, thereby improving access and decision-making in drug discovery.

1. INCREASING THE EFFICIENCY OF PHARMACEUTICAL
RESEARCH THROUGH DATA INTEGRATION
Dr. Roland Bauer
12-15.Oct. 2014
ICIC 2014 Heidelberg
Project Manager Content Integration & Development
Elsevier Information Systems GmbH, Frankfurt
ro.bauer@elsevier.com
Matthew Clark Ph.D.
Consultant, Life Science Services
Elsevier Inc. Philadelphia, PA
m.clark@elsevier.com

2. 2
ABOUT ME:
- “Babes –Bolyai” University, Cluj-Napoca,
Romania
- Max-Planck-Institute for Polymer Research,
Mainz, Germany
- Elsevier

3. 3
Introduction & Setting the Stage
Why?
Content Integration : The Reaxys Case
Integration Process Project Overview
AGENDA

4. 4
INTRODUCTION & SETTING THE STAGE: THE DRUG
DISCOVERY INFORMATION LANDSCAPE

5. 5
INTRODUCTION & SETTING THE STAGE: TENDENCIES IN THE
DRUG DISCOVERY INFORMATION LANDSCAPE

6. 6
INTRODUCTION & SETTING THE STAGE: TENDENCIES IN THE
DRUG DISCOVERY INFORMATION LANDSCAPE

7. WHY?
7

8. ISSUE: CHEMICAL INFORMATION ACCESS IS FRAGMENTED
• End users must learn many
interfaces
• Different data sources
have different
capabilities for searching
• Scientists may not search all
appropriate data sources
Licensed
Database
Licensed
Database
Catalog
Catalog
E-Notebook
E-Notebook
References/
Full Text

9. INTEGRATION OF DATA PROVIDES BETTER ANSWERS
Searching multiple sources with one search via a single
interface increases efficiency
Harmonized indexing allows asking similar question
among all sources
9
Easier
Access
Enhanced
usage
Better
value for
investment
Better
decisions
Faster
progress

10. CONTENT INTEGRATION :
THE REAXYS CASE
10

11. 11
THE REAXYS DATABASE:
CONTAINS INTEGRATED PUBLISHED CHEMISTRY DATA

12. 12
THE REAXYS DATABASE:
…ALONG WITH EXPANDED BIBLIOGRAPHICAL INFORMATION

13. 13
THE REAXYS TREE : BROWSE CONTENT BY ONTOLOGY

14. TWO APPROACHES TOWARDS INTEGRATED CONTENT
14
Analysis
system
End-User
Central
Storage
FEDERATED MODEL WAREHOUSE MODEL

15. TWO APPROACHES TOWARDS INTEGRATED CONTENT
15
FEDERATED MODEL WAREHOUSE MODEL
Pros:
- Easy scalability in case of new
data sources
- Delivery of short term „wins“
- Maintenance costs
Cons:
- Lack of normalization and
harmonized indexing
- Performance and availability
dependent on the source
systems
Pros:
- High data quality trough
normalization
- Unified Queries and Filters
applicable
Cons:
- Long implementation times &
higher starting costs
- Expensive and difficult to
accommodate changes in data
types

16. 16
REAXYS EXTERNAL CONTENT INTEGRATION
Database
End-User
ELN 1
ELN 2
CUSTOM IN
HOUSE
REACTIONS
SOURCE
Indexed
Storage
RX CONTENT EXTERNAL CONTENT

17. Customer Hosted
17
REAXYS EXTERNAL CONTENT INTEGRATION:
IN HOUSE SCENARIO
Database
End-User
ELN 1
ELN 2
CUSTOM IN
HOUSE
REACTIONS
SOURCE
Indexed
Storage
RX CONTENT EXTERNAL CONTENT

18. Customer
Hosted
Elsevier Hosted
18
REAXYS EXTERNAL CONTENT INTEGRATION:
ELSEVIER HOSTED SCENARIO
Database
End-User
ELN 1
ELN 2
CUSTOM IN
HOUSE
REACTIONS
SOURCE
Indexed
Storage
RX CONTENT EXTERNAL CONTENT

19. Elsevier Hosted Customer Hosted
19
REAXYS EXTERNAL CONTENT INTEGRATION:
HYBRID HOSTING SCENARIO
Database
End-User
ELN 1
ELN 2
CUSTOM IN
HOUSE
REACTIONS
SOURCE
Indexed
Storage
RX CONTENT EXTERNAL CONTENT

20. REAXYS PROVIDES A UNIFIED INFORMATION PORTAL
• Provides a single powerful
interface
• Can integrate several
notebook systems
• Links chemistry, structures,
sourcing, citations, and
full-text of articles
Structures,
reactions, and
Full-Text
Licensed
Reaction and
Structure
Databases
E-Notebook
Binding,
Properties
E-Notebook
Patents

21. INTEGRATED SOLUTION SEARCH
21
List of integrated
sources
Sources list can include licensed
databases, and multiple e-notebooks
from organizational
units
All e-notebooks can be integrated
and searched together

22. REACTION SEARCH RESULTS SEPARATED BY SOURCE
22
Results from
each source on
separate tab
Show corresponding
substances in …
PubChem
eMolecules
Licensed
PharmaCo e-notebook
PharmaCo2 e-notebook
Cross link to
substance in all
other sources
where it is found
E-notebooks

23. SUBSTANCE RESULTS
23
Results from each source on separate tab
Including PubChem and eMolecules
All filters fully
active

24. INTEGRATION CASE STUDY: ROCHE IN HOUSE HOSTED
Integrated Reaxys with several data sources:
• Medicinal Chemistry E-notebooks
• Development Chemistry E-notebooks
• Several E-notebook systems of acquired organizations
• Licensed Databases
• Current Chemical Reactions
• Several other databases
Links to many more sources
• Roche stockroom availability
• Patent/Literature full text
• Link to original e-notebook pages
24
Reaxys integrates these e-notebooks
with each other,
while they are still maintained
as separate systems

25. CASE STUDY: ROCHE KEY DRIVERS
From ACS Presentation by
Michael Kapler, Roche Pharma Research and Early Development
http://abstracts.acs.org/chem/245nm/program/view.php?obj_id=188977

26. INTEGRATION PROCESS
PROJECT OVERVIEW
26

27. PROCESS OVERVIEW FOR AN INTEGRATION PROJECT
Initialisation:
- Evaluation of Datasources and needed
resources
- Determine hosting scenario
- Commercial and legal framework
Kick-of:
-requirements harvesting
-establish milestones and top down workstreams
-Refine & finalize plans
Execution:
-implement automatised ETL process
-implement application customisation
-install IT infrastructuee and interfaces
Delivery
- BETA release
- Refinement
- GoLive
Sprint 1
Sprint 2
Sprint 3
Sprint 4
Hand over to BAU /Maintenance
- Sprint Iterations a 3 weeks
-Sprint number dependent
on complexity
(5-…)

28. DATA MODEL AND USER INTERFACE PROCESS
Determine
data
sources
Map to Reaxys
Integration Data
Model (XML)
User interface
configuration for new
fields
Unit
conversions,
data cleaning
E-notebooks
Licensed databases
°C, K
moles, grams
Identify URL
links to E-notebooks
an other
resources
This is a key step for
the integration project
Design location, nature of displaying
the fields, urls etc.

29. AUTOMATISED FABRICATION PROCESS (ETL)
E-notebook
1
E-notebook
2
Bioassay db
Transmit to
fabrication
server (sftp,
scp)
Fabrication
combines data
with Reaxys data
for production
Daily
extraction to
XML using
defined data
model
…

30. 30
THANK YOU – QUESTIONS?
Project Manager Content Integration & Development
Elsevier Information Systems GmbH, Frankfurt
ro.bauer@elsevier.com
Matthew Clark Ph.D.
Consultant, Life Science Services
Elsevier Inc. Philadelphia, PA
m.clark@elsevier.com
Dr. Roland Bauer