The new Design Hub is ChemAxon's DMTA application focusing on compound design, tracking and data analysis. In this talk we will show how to bring synthesis CROs efficiently and securely into the daily work of medicinal chemistry project teams, and identify criteria to prove system security while maintaining convenience for end users - a challenging task under any circumstances, in any industry.

1. Compound design, synthesis and
progression tracking with CROs
Jenny Viklund

2. Working with CROs: pros and cons
Administrative burden
CRO: Contract Research Organization
FTE: Full Time Employee
Easy to scale FTE

3. External system (for CRO)
• Files
• E-mails
PARTS of what to synthesize
Who
Priorities
Comments
Etc…
Current situation:
Internal
synthesis
Project information
Analysis
What to synthesize
Who
Priorities
Comments
Etc…
Internal system
• DMTA
• Database
Structures,
Batches, samples
Purity, amount
Assay-data
Etc…
External
synthesis
Data
Documentation
Shipping information
Etc…
Grey arrows are indicating
where additional administration
appear, when using additional
systems outside of the internal
systems.
Additional communication
channels such as emails may
risk that information gets lost.

4. Solution
Apply flexible settings for what to
share with external collaborator
within your internal system.
Select parts of your…
• Projects
• Compounds
• Computational tools for design
On an individual or company basis Internal
and External
Easy to scale FTE
No administrative burden

5. Using the tool

6. …from the Internal Company Perspective…
Example of synthesis tracking
workflow
1. Keep track of all compounds
in your project in one place
2. Select compounds for
synthesis to the CRO: they will
only see their assigned
compounds
3. Write the details of your
request in the “Description
window”
4. Discuss compound-related
matters using the
“Comments”
5. Get notifications when the
compounds are synthesized
6. Download the structures and
meta-data into your own
database (see point 3 on the
next slide)
you can also use these fields
to communicate within your
own organization
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5
6
4
2
3

7. …and from the CRO Perspective
Example of CRO
Workflow
1. See only the compounds and
information assigned to you
2. Discuss with the drug discovery
company, ask your clarifying
questions in the “Comments”
window
3. Write the details of your results
in the customizable “Additional
fields”
4. Share links to your ELN
5. Show your advancements by
moving the compounds to the
next level, as you are
progressing with your synthesis
Depending on the level of
collaboration, the CRO can
also use this tool to track
assay requests or add their
own designed compounds to
the KanBan board
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5
2
3
4

8. Technical Part

9. Technology details
Security of data
• Single tenant, AWS
• Region affinity: choose country to store data
• ISO certifications
Custom settings in <5 days, select what to share:
• Projects
• Compounds
• Computational tools for design
• On individual or company basis
Costs are carried by Internal company
• Add, remove CROs at your convenience
Internal
CRO

10. Jenny Viklund
jviklund@chemaxon.com
https://chemaxon.com/products/design-hub