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

Access to Document

10.1016/j.molcata.2009.12.008

Cite this

@article{048e2e48bf644bbb97416e82ac58f9c1,

title = "Virtual screening prediction of new potential organocatalysts for direct aldol reactions",

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",

author = "Liu, {Xiang Hui} and Song, {Hong Yan} and Ma, {Xiao Hua} and Lear, {Martin J.} and Chen, {Yu Zong}",

year = "2010",

month = mar,

day = "17",

doi = "10.1016/j.molcata.2009.12.008",

language = "English",

volume = "319",

pages = "114--118",

journal = "Journal of Molecular Catalysis A: Chemical",

issn = "1381-1169",

publisher = "Elsevier",

number = "1-2",

}

TY - JOUR

T1 - Virtual screening prediction of new potential organocatalysts for direct aldol reactions

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

UR - http://www.scopus.com/inward/record.url?scp=75449091995&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=75449091995&partnerID=8YFLogxK

U2 - 10.1016/j.molcata.2009.12.008

DO - 10.1016/j.molcata.2009.12.008

M3 - Article

AN - SCOPUS:75449091995

VL - 319

SP - 114

EP - 118

JO - Journal of Molecular Catalysis A: Chemical

JF - Journal of Molecular Catalysis A: Chemical

SN - 1381-1169

IS - 1-2

ER -

Virtual screening prediction of new potential organocatalysts for direct aldol reactions

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this