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Parallel Optimization of Synthetic Pathways within the Network of Organic Chemistry

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Abstract

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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.

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DOI

10.1002/anie.201202209

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Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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Keywords

  • algorithms;
  • chemical networks;
  • optimization;
  • synthetic methods

Publication History

  • Issue published online:
  • Article first published online:
  • Manuscript Revised:
  • Manuscript Received:

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Citing Literature

  • Number of times cited: 14
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  2. 2Fateme S. Emami, Amir Vahid, Elizabeth K. Wylie, Sara Szymkuć, Piotr Dittwald, Karol Molga, Bartosz A. Grzybowski, A Priori Estimation of Organic Reaction Yields, Angewandte Chemie International Edition, 2015, 54, 37, 10797Wiley Online Library
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