UDM (Unified Data Model) for chemical reactions – past, present and future

Author:

Tomczak Jarosław1,Herzog Elena2,Fischer Markus2,Swienty-Busch Juergen2,van den Broek Frederik3ORCID,Whittick Gabrielle4,Kappler Michael5,Jones Brian6,Blanke Gerd7

Affiliation:

1. Informatics Unlimited Ltd , Cambridge , UK

2. Elsevier Information Systems GmbH , Frankfurt am Main , Germany

3. Elsevier B.V. , Amsterdam , Netherlands

4. Pistoia Alliance , Waltham , MA , USA

5. Moonlight Informatics & Computing Knowledge LLC , Foster City , CA , USA

6. Roche Pharma Research and Early Development, Therapeutic Modalities, Roche Innovation Center Basel , F. Hoffmann-La Roche Ltd , Grenzacherstrasse 124 , Basel , Switzerland

7. StructurePendium Technologies GmbH , Essen , Germany

Abstract

Abstract The UDM (Unified Data Model) is an open, extendable and freely available data format for the exchange of experimental information about compound synthesis and testing. The UDM had been initially developed in a collaborative project between Elsevier and Roche, where chemical reactions data from a variety of disparate data sources existing at Roche was consolidated and integrated into the Roche in-house version of the Reaxys database. Elsevier adapted the UDM model to its needs and finally donated its pre-4.0 release to the Pistoia Alliance for further development together with the five project founders (Elsevier, Roche, BIOVIA, GSK and Novartis, joined later by BMS), who contributed with funding and expertise to the Pistoia Alliance UDM project between 2017 and 2020. The latest UDM version 6.0 has been made freely available for the community under the MIT license in January 2021. The past, present, and future of the UDM exchange format are discussed in this article and factors that contribute to the successful adoption of the UDM format.

Funder

BIOVIA

BMS

Elsevier

GSK

Novartis

Roche

Pistoia Alliance

Publisher

Walter de Gruyter GmbH

Subject

General Chemical Engineering,General Chemistry

Reference39 articles.

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4. IUPAC, Graphical Representation Standards for Chemical Reaction Diagrams, https://iupac.org/projects/project-details/?project_nr=2017-036-2-800, (accessed Jun 2, 2022).

5. World Wide Web Consortium (W3C). W3C XML Schema Definition Language (XSD) 1.1, https://www.w3.org/TR/xmlschema11-1/.

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