Please use this identifier to cite or link to this item:
https://doi.org/10.1016/j.molcata.2009.12.008
DC Field | Value | |
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dc.title | Virtual screening prediction of new potential organocatalysts for direct aldol reactions | |
dc.contributor.author | Liu, X.H. | |
dc.contributor.author | Song, H.Y. | |
dc.contributor.author | Ma, X.H. | |
dc.contributor.author | Lear, M.J. | |
dc.contributor.author | Chen, Y.Z. | |
dc.date.accessioned | 2014-10-29T02:01:03Z | |
dc.date.available | 2014-10-29T02:01:03Z | |
dc.date.issued | 2010-03-17 | |
dc.identifier.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 | |
dc.identifier.issn | 13811169 | |
dc.identifier.uri | http://scholarbank.nus.edu.sg/handle/10635/106507 | |
dc.description.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. | |
dc.description.uri | http://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1016/j.molcata.2009.12.008 | |
dc.source | Scopus | |
dc.subject | Aldol reaction | |
dc.subject | Asymmetric catalysis | |
dc.subject | Organocatalyst | |
dc.subject | Support vector machine | |
dc.subject | Virtual screening | |
dc.type | Article | |
dc.contributor.department | PHARMACY | |
dc.description.doi | 10.1016/j.molcata.2009.12.008 | |
dc.description.sourcetitle | Journal of Molecular Catalysis A: Chemical | |
dc.description.volume | 319 | |
dc.description.issue | 1-2 | |
dc.description.page | 114-118 | |
dc.description.coden | JMCCF | |
dc.identifier.isiut | 000275244800014 | |
Appears in Collections: | Staff Publications |
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