Virtual screening prediction of new potential organocatalysts for direct aldol reactions

Liu, Xiang Hui and Song, Hong Yan and Ma, Xiao Hua and Lear, Martin J. and Chen, Yu Zong (2010) Virtual screening prediction of new potential organocatalysts for direct aldol reactions. Journal of Molecular Catalysis A: Chemical, 319 (1-2). pp. 114-118. ISSN 1381-1169

Full content URL: http://dx.doi.org/10.1016/j.molcata.2009.12.008

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Virtual screening prediction of new potential organocatalysts for direct aldol reactions

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Abstract

A support vector machine (SVM)-based virtual screening method is demonstrated as a rapid computational tool for the prediction of potential asymmetric organocatalysts for the direct aldol reaction. Our models show good accuracy at cross-validation and independent testing. Structure analyses of screening hits from the PubChem database revealed several new classes of compounds, including beta-amino acids, diamines and hydrazides, as potential chiral organocatalysts.

Keywords:Aldol reaction, Asymmetric catalysis, Organocatalyst, Virtual screening
Subjects:G Mathematical and Computer Sciences > G400 Computer Science
F Physical Sciences > F160 Organic Chemistry
Divisions:College of Science > School of Chemistry
ID Code:17112
Deposited On:17 Apr 2015 10:07

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