4.28.23-Korea-Jensen

• Video details

  Case studies highlight methods for molecular discovery and development of small molecule pharmaceuticals, starting with multistep continuous organic synthesis (flow chemistry) in modular units for pharmacy on-demand applications.  Integration of computer computer-aided synthesis planning (CASP), automation, robotics, and process analytic tools enables automatic synthesis planning and execution on a modular platform configured by a robot.  The platform’s modularity, robotic reconfigurability, and flexibility for synthesis are demonstrated with CASP-proposed and human-refined multistep syntheses of exemplary small molecule pharmaceuticals, including an optimization case study of yield and throughput. The final example demonstrates molecular discovery with a robotic 96-well chemical platform performing closed-loop, autonomous chemical discovery by combining generative machine learning models, property prediction, CASP-guided automatic synthesis, and automatic isolation and characterization in an overall feedback loop.

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