Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
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DOI: 10.1021/acs.jmedchem.2c00813
Abstract: Fragment-based drug discovery (FBDD) has successfully led to approved therapeutics for challenging and "undruggable" targets. In the context of FBDD, we introduce a novel, multidisciplinary method to identify active molecules from purchasable chemical space. Starting… read more here.
Keywords: structure first; magnet needle; chemical; haystack crystal ... See more keywords