Parallel Optimization of Synthetic Pathways within the Network of Organic Chemistry

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 pa...

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Bibliographic Details
Published in:Angewandte Chemie (International ed.) 2012-08, Vol.51 (32), p.7928-7932
Main Authors: Kowalik, Mikołaj, Gothard, Chris M., Drews, Aaron M., Gothard, Nosheen A., Weckiewicz, Alex, Fuller, Patrick E., Grzybowski, Bartosz A., Bishop, Kyle J. M.
Format: Article
Language:English
Subjects:
Algorithms
chemical networks
Needles
Networks
Optimization
Organic chemistry
Pathways
Synthesis
synthetic methods
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Summary: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.
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.201202209