Virtual fragment screening for DNA repair inhibitors in vast chemical space.

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Tác giả: Ingrid Almlöf, Flavio Ballante, Jens Carlsson, Jonathan Davies, Thomas Helleday, Evert Homan, Christina Kalderén, Jan Kihlberg, Sara Košenina, Maeve Long, Andreas Luttens, Geoffrey Masuyer, Liuzhen Meng, Maurice Michel, Yurii S Moroz, Oliver Mortusewicz, Dmytro S Radchenko, Emma R Scaletti, Martin Scobie, Pål Stenmark, Andrii V Tarnovskiy, Duc Duy Vo, Olov Wallner, Ulrika Warpman Berglund, Elisée Wiita

Ngôn ngữ: eng

Ký hiệu phân loại: 636.0885 Animal husbandry

Thông tin xuất bản: England : Nature communications , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 203047

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 docking to evaluate orders-of-magnitude larger libraries than those used in traditional fragment screening. We computationally dock a set of 14 million fragments to 8-oxoguanine DNA glycosylase (OGG1), a difficult drug target involved in cancer and inflammation, and evaluate 29 highly ranked compounds experimentally. Four of these bind to OGG1 and X-ray crystallography confirms the binding modes predicted by docking. Furthermore, we show how fragment elaboration using searches among billions of readily synthesizable compounds identifies submicromolar inhibitors with anti-inflammatory and anti-cancer effects in cells. Comparisons of virtual screening strategies to explore a chemical space of 10
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