Guiding Target Synthesis with Statistical Modeling Tools: A Case Study in Organocatalysis

Practitioners are generally not willing
to explore modern reactions
where considerable synthetic effort is required to generate materials
and the results are not certain. Organocatalysis exemplifies this,
in which a broad set of enantioselective reactions have been successfully
developed but further applications to include additional substrates
are often not performed. Herein we demonstrate how statistical models
can be utilized to accurately distinguish between different catalysts
and reactions to guide the selection of efficient synthetic routes
to obtain a target molecule.