Synergistic collaborations between computational modeling and chemical synthesis are invaluable components in any discovery program targeting a small molecule with medicinal properties.  Herein, we present our <i>in silico</i> as well as synthetic efforts working in an iterative fashion that culminated in the discovery of LLNL-02, a blood-brain barrier penetrating oxime for the reactivation of the enzyme acetylcholinesterase (AChE) [LLNL-ABS-747460] <br/>

Development of a blood-brain barrier permeable oxime: in silico and chemical synthesis of a neutral acetylcholinesterase reactivator

256th National Meeting (2018)

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