Author

Stephen D. Roughley

Vernalis (R&D) Limited (United Kingdom)ORCID 0000-0003-0683-5693Unclaimed ORCID profile · follow to get notified of new preprints

Biology Disciplines

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Bioinformatics· 2

Signature Assays, Organisms & Methods

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Approach:graph neural network· 2 Research Focus:drug response / drug discovery· 1

Frequent Co-Authors

Andy T. MerrittiD· 2 shared Charlotte Mary DeaneiD· 2 shared F. von DelftiD· 2 shared Roderick E. HubbardiD· 2 shared Rubén Sánchez-GarcíaiD· 2 shared Stephanie WillsiD· 2 shared James E. P. DavidsoniD· 1 shared Tim DudgeoniD· 1 shared

Activity by Year

2023-2024 · peak 1/yr

Co-Author Collaboration Network

8 top collaborators · 28 mutual co-author links

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2 shared papersBioinformatics

Andy T. MerrittORCID

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2 papers

Recent·Most cited

BioinformaticsbioRxivPreprintAug 2, 2024

Expanding the scope of a catalogue search to bioisosteric fragment merges using a graph database approach

Stephanie Wills, Rubén Sánchez-García, Stephen D. Roughley…·Charlotte Mary Deane

This paper introduces a graph database approach to expand fragment merging by incorporating bioisosteric substructures, improving computational efficiency and chemical diversity in drug design.

4 citations

graph neural networkdrug response / drug discovery

𝕏 PostBluesky

BioinformaticsJournal of Chemical Information and ModelingPeer-reviewedMay 25, 2023

The use of a graph database is a complementary approach to a classical similarity search for identifying commercially available fragment merges

Stephanie Wills, Rubén Sánchez-García, Tim Dudgeon…·Charlotte Mary Deane

The paper uses a graph database to identify fragment merges from chemical catalogues, finding complementary results to traditional similarity searches.

23 citations

graph neural network

𝕏 PostBluesky