Virtual fragment screening for DNA repair inhibitors in vast chemical space

Virtual fragment screening for DNA repair inhibitors in vast chemical space

Abstract Fragment-based screening can catalyze drug discovery by identifying novel scaffolds, but this approach is limited by the small chemical libraries studied by biophysical experiments and the challenging optimization process. To expand the explored chemical space, we employ structure-based doc...

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Main Authors: Andreas Luttens, Duc Duy Vo, Emma R. Scaletti, Elisée Wiita, Ingrid Almlöf, Olov Wallner, Jonathan Davies, Sara Košenina, Liuzhen Meng, Maeve Long, Oliver Mortusewicz, Geoffrey Masuyer, Flavio Ballante, Maurice Michel, Evert Homan, Martin Scobie, Christina Kalderén, Ulrika Warpman Berglund, Andrii V. Tarnovskiy, Dmytro S. Radchenko, Yurii S. Moroz, Jan Kihlberg, Pål Stenmark, Thomas Helleday, Jens Carlsson
Format: Article
Language:English
Published: Nature Portfolio 2025-02-01
Series:Nature Communications
Online Access:https://doi.org/10.1038/s41467-025-56893-9
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https://doi.org/10.1038/s41467-025-56893-9

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