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https://doi.org/10.1016/j.molcata.2009.12.008
| 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 Organocatalyst 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. https://doi.org/10.1016/j.molcata.2009.12.008 | 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 | URI: | http://scholarbank.nus.edu.sg/handle/10635/106507 | ISSN: | 13811169 | DOI: | 10.1016/j.molcata.2009.12.008 |
| Appears in Collections: | Staff Publications |
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