QSAR study of the enantiomeric excess in asymmetric catalytic reactions with topological indices and an artificial neural network

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• 作者：Chen Jiang ; Daliang Li ; Jiwu Wen and Tianpa You
• 关键词：Asymmetric catalytic reaction ; Enantiomeric excess ; Topological indices ; Artificial neural network ; Multiple regression
• 刊名：Journal of Molecular Modeling
• 出版年：2007
• 出版时间：January, 2007
• 年：2007
• 卷：13
• 期：1
• 页码：91-97
• 全文大小：239 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Biomedicine
  Molecular Medicine
  Health Informatics and Administration
  Life Sciences
  Computer Application in Life Sciences
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：0948-5023

文摘

The relationships between the enantiomer excess of product in catalytic asymmetric reactions and the structures of the catalysts or reagents in several asymmetric reactions were studied using a backpropagation (BP) neural network with topological indices and their chiral expansions. The trained network can be used to screen new asymmetric catalysts, estimate catalytic effects, design reaction environments, and prove or improve the proposed reaction mechanism.