Parallel Optimization of Synthetic Pathways within the Network of Organic Chemistry
Mikołaj Kowalik, Chris M. Gothard, Aaron M. Drews, Nosheen A. Gothard, Alex Weckiewicz, Patrick E. Fuller, Bartosz A. Grzybowski, Kyle J. M. Bishop · Angewandte Chemie International Edition · 2012
Finding a needle in a haystack: The number of possible synthetic pathways leading to the desired target of a synthesis can be astronomical (1019 within five synthetic steps). Algorithms are described that navigate through the entire known chemical-synthetic knowledge to identify optimal synthetic pathways. Examples are provided to illustrate single-target optimization and parallel optimization of syntheses leading to multiple targets.