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Peer-Reviewed Publication
J Med Chem2026;69(4):4408-4423.February 26, 2026Journal Article

The Heterocycle Isostere Explorer: A Computational Tool for the Discovery of Novel Aromatic Heterocyclic Isosteres.

Matthew T O Holland1,2, Víctor Sebastián-Pérez3, Anthony R Bradley4,5, Fernanda Duarte2, Paul E Brennan1
1Centre for Medicines Discovery, University of Oxford, NDM Research Building, Old Road Campus, Oxford OX3 7FZ, U.K.
2Chemistry Research Laboratory, University of Oxford, Mansfield Road, Oxford OX1 3TA, U.K.
3Exscientia Plc., The Schrödinger Building, Oxford Science Park, Oxford OX4 4GE, U.K.
4Department of Chemistry, University of Liverpool, Crown Street, Liverpool L69 7ZD, U.K.
5Department of Computer Science, University of Liverpool, Brownlow Hill, Liverpool L69 7ZX, U.K.
PubMed PMC DOI PDF

Abstract

Aromatic heterocycles are central to many areas of chemistry and play an important role in medicinal chemistry, where they are frequently used as bioisosteres to modulate molecular properties while preserving potency. Here, we report the heterocycle isostere explorer (HCIE), an easy-to-use, open-source Python tool for identifying heterocyclic bioisosteres from a custom-built virtual library of ove…

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