Organic synthesis provides opportunities to transform drug discovery

By D. Blakemore, Luis Castro, I. Churcher, D. Rees, A. Thomas, David M. Wilson, A. Wood. Nature Chemistry, 2018

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A robotic platform for flow synthesis of organic compounds informed by AI planning (2019, background): “Synthesis is often a bottleneck in small-molecule drug discovery ( 1 ), where design – synthesize – test iter- ationshavecycletimesontheorderofweeksandwherethescopeofacompoundlibrarysynthe-sis can determine the accuracy of an empirical structure – activity relationship model ( 2 ).”
Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction (2018, background): “Organic synthesis – the making of complex molecules from simpler building blocks – remains one of the key stumbling blocks in drug discovery [1].”
Rethinking drug design in the artificial intelligence era (2019, methodology): “…effectiveness of the DMTA cycle (Box 4) , for example, with the greater use of predicted data 123 , improved data analysis tools 124 and increased effectiveness in compound synthesis 125,126 , thereby shortening the timelines for the delivery of the critical data to address a hypothesis 127–130 .”