Parallel Optimization of Synthetic Pathways within the Network of Organic Chemistry

被引：93

作者：

Kowalik, Mikolaj ^{[2
]}

Gothard, Chris M. ^{[1
]}

Drews, Aaron M. ^{[2
]}

Gothard, Nosheen A. ^{[1
]}

Weckiewicz, Alex ^{[1
]}

Fuller, Patrick E. ^{[1
]}

Grzybowski, Bartosz A. ^{[1
]}

Bishop, Kyle J. M. ^{[2
]}

机构：

[1] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA

[2] Penn State Univ, Fenske Lab, Dept Chem Engn, University Pk, PA 16802 USA

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2012年 / 51卷 / 32期

关键词：

algorithms; chemical networks; optimization; synthetic methods;

D O I：

10.1002/anie.201202209

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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

引用

页码：7928 / 7932

页数：5

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