The major objective of the early phase drug discovery is to present widevariety of novel chemical structures in a cost and time effective manner.Flow chemistry with the extended parameter space and enhanced heat/masstransfer readily contributes to this effort.  There has been significantprogress in the development of miniaturized in-line monitoring techniquesfor the rapid analysis and optimisation of flow syntheses includingin-line IR, MS and recently NMR spectroscopy. Furthermore, flow technologycombined with in-line analysis can be used to automatically optimizereaction conditions. Experiment design algorithms (such as Simplex�) coulddecide which parameters to adjust, thus, the process can be self-optimizeduntil the desired conversion, selectivity achieved. In the presentationoxidations, N-alkylation, heterocyclic ring formation reactions areinvestigated in flow for automatic optimization connecting IR (FlowIR�)and miniaturized NMR into the flow line providing feedback to adjust thekey parameters of the flow reactors (H-Cube Pro �).

Automated optimization of chemical reactions in flow for early phase drug discovery

245th National Meeting (2013)

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