Health AI Central
Peer-Reviewed Publication
Chembiochem2026;27(18):e70542.September 28, 2026Journal Article

Artificial Intelligence and Virtual Screening to Identify Small Molecules Inhibiting Transglutaminase 2 for Investigation and Treatment of Breast Cancer.

Carlo M Bergamini1, Niel M Henriksen2, Brianna Ryan3, Taylor A Prince3, Anna Terrazzan4,5, Pietro Ancona5, Cristina Zuccato5, Gianluca Aguiari1, Valentina Rosta6, Jeffrey W Keillor3, Alessandro Trentini6, Nicoletta Bianchi5
1Department of Neuroscience and Rehabilitation, University of Ferrara, Ferrara, Italy.
2Atomwise Inc., San Francisco, California, USA.
3Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Canada.
4Genomics Core Facility, Centre of New Technologies, University of Warsaw, Warsaw, Poland.
5Department of Translational Medicine, University of Ferrara, Ferrara, Italy.
6Department of Environmental Sciences and Prevention, University of Ferrara, Ferrara, Italy.
PubMed DOI

Abstract

Artificial intelligence-assisted virtual screening enables identification of chemically diverse bioactive small molecules. We targeted transglutaminase 2 (TG2), a multifunctional protein associated with mesenchymal-like features in breast cancer. Approximately 10 million compounds were screened against the catalytic site of open TG2 using the AtomNet structure-based deep-learning model. The top 30…

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