Parallel Optimization of Synthetic Pathways within the Network of Organic Chemistry |
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| Authors: | Mikołaj Kowalik Chris M Gothard Aaron M Drews Nosheen A Gothard Alex Weckiewicz Patrick E Fuller Bartosz A Grzybowski Kyle J M Bishop |
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| Institution: | Department of Chemical Engineering, The Pennsylvania State University, Fenske Laboratory, University Park, PA 16802 (USA) https://sites.google.com/site/kjmbishop/ |
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| Abstract: | Finding a needle in a haystack: The number of possible synthetic pathways leading to the desired target of a synthesis can be astronomical (10(19) 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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| Keywords: | algorithms chemical networks optimization synthetic methods |
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