Virtual screening of a combinatorial library of enantioselective catalysts with chirality codes and counterpropagation neural networks

	Virtual screening of a combinatorial library of enantioselective catalysts with chirality codes and counterpropagation neural networks
	Zhang QY ; Zhang DD ; Li JY ; Zhou YM ; Xu L
刊名	chemometrics and intelligent laboratory systems
	2011
卷号	109 期号:2 页码:113-119
关键词	MOLECULAR CHIRALITY MODEL BUILDERS PREDICTION ELECTRONEGATIVITY CHROMATOGRAPHY DESCRIPTORS SELECTIVITY REVISION DESIGN
ISSN号	0169-7439
通讯作者	xu l
中文摘要	conformation-independent chirality codes, radial distribution function (rdf) codes, and indicator variables are implemented to represent 1914 catalysts in a combinatorial library which was tested by riant and co-workers for the asymmetric-hydrogen transfer to acetophenone. the catalysts which combine a metallic center with a chiral ligand have been evaluated in terms of both enantiomeric excess and yield. a counterpropagation neural network (cpg nn) was trained with a small fraction of the library to predict the performance of catalysts, and applied to the virtual screening of the remaining library. selection of <20.8% of the virtual library with the highest predicted performance enables to identify up to 85.5% of the best catalysts. the approach illustrates a chemoinformatic method to assist the optimization of resources for the screening of enantioselective catalysts. (c) 2011 elsevier b.v. all rights reserved.
收录类别	SCI收录期刊论文
语种	英语
WOS记录号	WOS:000297392800002
公开日期	2012-06-07
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/44175]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Zhang QY,Zhang DD,Li JY,et al. Virtual screening of a combinatorial library of enantioselective catalysts with chirality codes and counterpropagation neural networks[J]. chemometrics and intelligent laboratory systems,2011,109(2):113-119.
APA	Zhang QY,Zhang DD,Li JY,Zhou YM,&Xu L.(2011).Virtual screening of a combinatorial library of enantioselective catalysts with chirality codes and counterpropagation neural networks.chemometrics and intelligent laboratory systems,109(2),113-119.
MLA	Zhang QY,et al."Virtual screening of a combinatorial library of enantioselective catalysts with chirality codes and counterpropagation neural networks".chemometrics and intelligent laboratory systems 109.2(2011):113-119.