Computer-aided synthesis {planning|preparing|organizing|arranging} (CASP) tools can propose retrosynthetic pathways and forward reaction {conditions|circumstances|situations} for the synthesis of organic compounds, {but the|however the} {limited|restricted} availability of context-specific {data|information} {currently|presently|at present|at the moment} necessitates experimental {development|improvement} to {fully|totally|completely} specify {process|procedure|method|approach|course of action} {details|particulars|specifics|information|facts}. We {plan|strategy|program} and optimize a CASP-proposed and human-refined multistep synthesis route towards an exemplary {small|little|tiny|modest|smaller|compact} molecule, sonidegib, on a modular, robotic flow synthesis platform with integrated {process|procedure|method|approach|course of action} analytical {technology|technologies} (PAT) for data-rich experimentation. Human insights address catalyst deactivation and {improve|enhance|boost|increase|strengthen} yield by strategic {choices|options|selections|alternatives|possibilities} of order of addition. Multi-objective Bayesian optimization identifies optimal values for categorical and continuous {process|procedure|method|approach|course of action} variables {in the|within the|inside the} multistep route involving {3|three} reactions ({including|such as|which includes|like} heterogeneous hydrogenation) and 1 separation. The platform’s modularity, robotic reconfigurability, and flexibility for convergent synthesis are shown {to be|to become} {essential|important|crucial|vital|necessary|critical} for {allowing|permitting|enabling} variation of downstream residence time in multistep flow processes and controlling the order of addition to {minimize|reduce|decrease|lessen} undesired reactivity. {Overall|General|All round}, the {work|function|perform|operate} demonstrates how automation, machine {learning|studying|understanding|finding out|mastering}, and robotics {enhance|improve|boost} manual experimentation {through|via|by means of|by way of} {assistance|help} with {idea|concept|thought|notion} generation, experimental {design|style|design and style}, execution, and optimization. 1-Bromo-3-fluoro-2-methyl-4-nitrobenzene Chemical name 1824260-58-3 Chemscene PMID:23927631
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