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)

- with 58 years’ experience Small molecule API provider

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

ORGANISATION - Project management involvement

- 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

CHEMBASE

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

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

Clauson-Kaas database migration

Technical details

Péter Cseh

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”

Ideas for migration

Image recognition

Manual check

Add properties

Database import

Ideas for migration

Current import

Draw arrows

Fix structures

Database import

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

Thank you!

Ideas for migration

D2S Manual check

Add properties

Import Draw arrows Fix structures

Database import