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Title: Virtual screening prediction of new potential organocatalysts for direct aldol reactions
Authors: Liu, X.H.
Song, H.Y.
Ma, X.H. 
Lear, M.J.
Chen, Y.Z. 
Keywords: Aldol reaction
Asymmetric catalysis
Support vector machine
Virtual screening
Issue Date: 17-Mar-2010
Citation: Liu, X.H., Song, H.Y., Ma, X.H., Lear, M.J., Chen, Y.Z. (2010-03-17). Virtual screening prediction of new potential organocatalysts for direct aldol reactions. Journal of Molecular Catalysis A: Chemical 319 (1-2) : 114-118. ScholarBank@NUS Repository.
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 β-amino acids, diamines and hydrazides, as potential chiral organocatalysts. © 2009 Elsevier B.V. All rights reserved.
Source Title: Journal of Molecular Catalysis A: Chemical
ISSN: 13811169
DOI: 10.1016/j.molcata.2009.12.008
Appears in Collections:Staff Publications

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