Virtual screening prediction of new potential organocatalysts for direct aldol reactions

Xiang Hui Liu; Hong Yan Song; Xiao Hua Ma; Martin J. Lear; Yu Zong Chen

doi:10.1016/j.molcata.2009.12.008

Virtual screening prediction of new potential organocatalysts for direct aldol reactions

Xiang Hui Liu, Hong Yan Song, Xiao Hua Ma, Martin J. Lear, Yu Zong Chen

SCI - Chemistry

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	114-118
Number of pages	5
Journal	Journal of Molecular Catalysis A: Chemical
Volume	319
Issue number	1-2
DOIs	https://doi.org/10.1016/j.molcata.2009.12.008
Publication status	Published - 2010 Mar 17

Keywords

Aldol reaction
Asymmetric catalysis
Organocatalyst
Support vector machine
Virtual screening

ASJC Scopus subject areas

Catalysis
Process Chemistry and Technology
Physical and Theoretical Chemistry

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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 β-amino acids, diamines and hydrazides, as potential chiral organocatalysts.",

keywords = "Aldol reaction, Asymmetric catalysis, Organocatalyst, Support vector machine, Virtual screening",

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AU - Liu, Xiang Hui

AU - Song, Hong Yan

AU - Ma, Xiao Hua

AU - Lear, Martin J.

AU - Chen, Yu Zong

PY - 2010/3/17

Y1 - 2010/3/17

N2 - 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.

AB - 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.

KW - Aldol reaction

KW - Asymmetric catalysis

KW - Organocatalyst

KW - Support vector machine

KW - Virtual screening

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JO - Journal of Molecular Catalysis A: Chemical

JF - Journal of Molecular Catalysis A: Chemical

SN - 1381-1169

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ER -

Virtual screening prediction of new potential organocatalysts for direct aldol reactions

Abstract

Keywords

ASJC Scopus subject areas

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