We present a novel approach to the discovery of host structures with binding sites that complement targeted small molecules. Our software, HostDesigner, uses a structure-based de novo design strategy that couples molecular building algorithms with scoring functions to prioritize millions of candidate receptor structures. As an example, it will be shown how HostDesigner has been used to design molecular receptors that recognize and bind chemical warfare agents, specifically mustard gases, (ClCH2CH2)2X [X = S, O, NCH3]. 

HostDesigner: De novo design software for molecular receptors

243rd National Meeting (2012)

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