Recent Publications

Falcone, B.N.; Hutcheon, M.T.; Zaidi, J.M.; Stocks, M.J.; Hamill, K.E.; Jamieson, C.; Williams, H.J.; Palmer, D.S.; Baxter, A.; Pickett, S.D.; Hirst, J.D., Pymolgen: Database-Driven Molecular Generation of Drug-Like Compounds. J. Chem. Inf. Model., 66, 9188−9199 (2026).
DOI: http://dx.doi.org/10.1021/acs.jcim.6c00689

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Hirst, J.D., Balancing optimism versus potential risks of AI-driven Drug Discovery. Expert Opin. Drug Discov., 21, 819–822 (2026).
DOI: http://dx.doi.org/10.1080/17460441.2026.2691836

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Wang, D.; Zhou, T.; Wang, R.; Stocks, M.J.; Pattenden, G.; Hirst, J.D.; Tang, B., Proposed Biosynthesis of the Complex Ring-fused Diterpene Rameswaralide. Mechanistic Insights Using Density Functional Theory. J. Org. Chem., 91, 7892–7901 (2026).
DOI: http://dx.doi.org/10.1021/acs.joc.6c00560

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Walton, P.J.; Tatin, H.; Baxter, A.; Ermanis, K.; Denton, R.M.; Hirst, J.D., Rega: A Platform for the Prediction of the Regioselectivity of C-H Functionalisation Reactions. J. Chem. Inf. Mod., 66, 5061−5067 (2026).
DOI: http://dx.doi.org/10.1021/acs.jcim.6c00651

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Karlov, D.; Wheatley, R.J.; Marques, R.; Hirst, J.D., DyeDactic workflow to predict halochromism of biosynthetic colourants. Commun. Chem., 9, 79 (2026).
DOI: http://dx.doi.org/10.1038/s42004-025-01881-9

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Jacob, P.; Parker, M.I.; Keddie, D.; Taresco, V.; Howdle, S.; Hirst, J.D., Explainable Random Forest Predictions of Polyester Biodegradability Using High-Throughput Biodegradation Data. Chem. Sci., 17, 944–955 (2026).
DOI: http://dx.doi.org/10.1039/D5SC05380C

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