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

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Abstract

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.

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Acknowledgements

Financial support from the National Natural Science Foundation of China (no. 20472077) is gratefully acknowledged.

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Authors and Affiliations

  1. Department of Chemistry, University of Science and Technology of China, Hefei, 230026, People’s Republic of China

    Chen Jiang, Daliang Li, Jiwu Wen & Tianpa You

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  1. Chen Jiang
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  2. Daliang Li
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  3. Jiwu Wen
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  4. Tianpa You
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Correspondence to Tianpa You.

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Jiang, C., Li, D., Wen, J. et al. QSAR study of the enantiomeric excess in asymmetric catalytic reactions with topological indices and an artificial neural network. J Mol Model 13, 91–97 (2007). https://doi.org/10.1007/s00894-006-0126-y

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  • DOI: https://doi.org/10.1007/s00894-006-0126-y

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