Data-driven discovery of cardiolipin-selective small molecules by computational 
active learning

Mohr, Bernadette; Shmilovich, Kirill; Kleinwächter, Isabel S.; Schneider, Dirk; Ferguson, Andrew L.; Bereau, Tristan

doi:10.1039/d2sc00116k

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Data-driven discovery of cardiolipin-selective small molecules by computational active learning

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Bereau, Tristan
Univ Amsterdam, Van 'T Hoff Institute for Molecular Sciences and Informatics, Amsterdam, Netherlands;
Dept. Kremer: Polymer Theory, MPI for Polymer Research, Max Planck Society;

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Mohr, B., Shmilovich, K., Kleinwächter, I. S., Schneider, D., Ferguson, A. L., & Bereau, T. (2022). Data-driven discovery of cardiolipin-selective small molecules by computational active learning. Chemical Science, 13, 4498-4511. doi:10.1039/d2sc00116k.

Cite as: https://hdl.handle.net/21.11116/0000-000A-50E7-7

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