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Migrating a legacy platform from the “DOS age” to Instant JChem
- easier than expected
Brian Kreiser
Project Manager
Niels Clauson-Kaas A/S (Denmark)
Péter Cseh
Product Owner (Core & IO)
Chemaxon Ltd (Hungary)
Agenda
About Niels Clauson-Kaas A/S
The Chemical Database
Transformation from DOS to Windows
Conclusion
Technical Details (Péter Cseh, Chemaxon Ltd)
The founder of our company, Dr Niels Clauson-Kaas, started his career at the universities in Copenhagen, Zürich and Haifa. In 1949 he was offered a position as head of an industrial organic synthesis laboratory in Denmark. In 1956 he decided to start his own company focused on research and development in organic synthesis, providing contract services to the chemical industry.
THE STORY SO FAR…
In 1983, a foundation was established to facilitate the buyout of Niels Clauson-Kaas. The objective was evident: To build a sustainable company, and continue to have an inspiring work environment.
INDEPENDENT COMPANY
58 Years’ Experience
in Synthetic Organic Chemistry
Process Development / Up-Scaling
Lab to Pilot Scale Syntheses
API Manufacturing according to cGMP
Analytical Development and Validation
Stability Studies
Genotoxic Impurities / Method Development
Technology Transfer
Approx. 50% of our projects over a 5 years period
are for oncology therapeutics
- a technology based company OUR FOUNDATION
Discovery
Pre-Clinical Phase 1 Phase 2a-2b
Early clinical trials Toxicology First-in-man Full clinical trials Launch
CLIENT CLIENT NIELS CLAUSON-KAAS A/S
Phase 3 On-Going Production
- your new potential drug were to enter the development stage..
Imagine if…
..you will need a trustful CMC partner who can support, guide and
structure a project to meet the various milestones
provide the right solution in high quality
supply the world’s best track record
- in a well-organized matrix organisation, with.. NCK offers projects
a unique project management system
clear line of communication through project management
with seamless progression throughout project milestones
CEO
Process Dev.
12 people
Pilot Plant
2 people
Anal. Dev. / QC
4 people
QA
3 people
Adm. & Service
5 people
Sales, Marketing & HR
1 person
Work on the reaction Database
was initiated in 1990
One of the best choices of
database software in the ”DOS
age” was ChemBase
> 8,000 Reactions were stored in
the database, which was
maintained until recently
DATABASE SETUP
NCK ISSUES WITH CHEMBASE
Only few people in the company
are comfortable using DOS today
Important chemical know-how not
fully exploited as the project
managers do not check our
reaction database
The DOS platform is obsolete
The data could not be exported
into a new windows based
chemical database
DATABASE TRANSFORMATION
ChemAxon offered to test our
ChemBase data, free of charge
A pilot project was performed on a
small part of the database – with
success
The full ChemBase database was
converted to Instant JChem
Successful transfer of the
ChemBase database
Project Managers are now actively
searching the database for
information
Project Managers are able to add
new reactions to the database
Access to historical reaction data
now preserved for the future
CONCLUSION
First bits of information
“I do have one challenge for you on
which the engineers at
CambridgeSoft could not manage.”
• Binary data
• Some kind of text export,
but “the export routine is
faulty and you lose info”
Towards the solution
• MDL Information Systems, 1999
• ChemBase uses CPSS-type Rxn file, obsolete
• All the information is there, let’s extract it!
Reactions
Import to relational database
Intermediates
Custom converter
Small issues along the way
• Intermediate products of reactions
• Relational database
• Invalid entries of the original database
• database clean-up before the conversion
• Issues with character encoding
• Handling of free text fields
• E.g. “salt form”, “solvent”
• Date conversion with Y2K problem
• 04.05.113 -> 04.05.2013
Results
• Conversion without information loss
• Free text fields became searchable
• Possibility to develop infrastructure further
• In budget, on time
• The converter is reusable