Budapest Annual Meeting

2016

COMPOUND

REGISTRATION AND

INVENTORY

Csaba Peltz

• Search for matches,

decide on

uniqueness

• Generate IDs for

unique entities

• … Store any data in

a controlled way

An end user’s expectations vs the implemented workflow…

Definition – supported workflow

Annual Meeting 2016

• Setting up an environment and the application

Working system with default configuration

• Demo, evaluation

• Discussion of chemistry business rules

• Configuration/customization

Working system with required configuration

• Data migration

• Integration with 3rd party applications

• User acceptance testing

Working system with integrated into the existing environment

• Final acceptance testing

Production release

From evaluation to production release

A typical implementation case

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DEPLOYMENT – CONFIGURATION –

MIGRATIONEasy deployment of the default system

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Configuration

Typicalconfiguration task:

define various input fields

Set up chemistry related rules

… Everything else

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Migration

Upload datathat has to be

migrated

Check and refine business

rules

Repeat until a defined portion is successful

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Typical structural issues…

E.g. legacy molecule

formats and their limitations

in stereochemistry

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INTEGRATION – UAT – PRODUCTION

RELEASESeamless integration into existing environments

Integration

Compound Registration

ELN using the exposed REST API

ELN using the provided

Java API client library

Registration using the

Pipeline Pilot components

1. Capture data from

external systems

2. Collect and validate

according to the

business rules

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User acceptance testing

End-to-end testing of required

workflows

Valuable feedback from

end users

Refinement of the initial

business rules

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Release in production

Implementation Final UAT Go-live

Implementation examples:

• GlaxoSmithKline: 5 years with ChemAxon

• Aptuit: Compound Registration and Integrated...

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https://www.chemaxon.com/library/2014-eugm/glaxosmithkline-5-years-with-chemaxon/https://www.chemaxon.com/library/2014-eugm/aptuit-compound-registration-and-integrated-discovery-data-management-with-the-chemaxon-platform/

INVENTORY

From batches to samples, containers, locations…

Hans Splinter, Flickr, April 11, 2009

“chemistry – a collection of chemical compounds from 1875-1900”

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Covered by Compound Registration…

• Hierarchical storage

o Parent structures

o Salt/solvate forms

o Batches/lots

• Multi-component

structures

• Markush structures

Parent

Version 1

Batch 1

Batch 2

Version 2 Batch 3

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… to be supported in Inventory

Batch 1

Sample 1 Container 1 Location 3Storage room 1

Sample 2 Container 2 Location 4Storage room 1

• Flexible storage and container configuration

• Arbitrary levels of hierarchy

• Support for typical laboratory inventory procedures

• Storage and search of any additional data fields (e.g.

vendor, experiment, QA results, safety instructions)

• Working together with the existing chemistry intelligence

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• Endre András

• Erneszt Kovács

• Imre Barna

• Judit Vaskó-Szedlár

• Sarolta Pilbák

• Viktor Weiszfeiler

• Vilmos Ágoston

Acknowledgements

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