3D-Qsar on 1-Substituted Phenoxyacetoxyalkylphosphonates and Phosphinates Using CoMFA and CoMSIA

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成果类型：

期刊论文

作者：

He, Junbo;Dai, Guoqiang;Peng, Hao*;He, Hongwu

通讯作者：

Peng, Hao

作者机构：

Cent China Normal Univ, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.

[He, Hongwu; Peng, Hao] Cent China Normal Univ, Coll Chem, Wuhan 430079, Peoples R China.

[Peng, Hao] Cent China Normal Univ, Coll Chem, 152 Luoyu Rd, Wuhan 430079, Peoples R China.

通讯机构：

[Peng, Hao] C

Cent China Normal Univ, Coll Chem, 152 Luoyu Rd, Wuhan 430079, Peoples R China.

语种：

英文

关键词：

CoMFA;CoMSIA;Phosphonate;phosphinates;pyruvate dehydrogenase

期刊：

PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS

ISSN：

1042-6507

年：

2015

卷：

190

期：

页码：

85-92

DOI：

10.1080/10426507.2014.931396

基金类别：

National Key Technologies R & D Program of ChinaNational Key Technology R&D Program [2011BAE06B03]

机构署名：

本校为第一且通讯机构

院系归属：

化学学院

摘要：

A three-dimensional quantitative structure–activity relationship (3D-QSAR) study was performed on two different chemical series, which have great herbicidal activity, employing comparative molecular field analysis (CoMFA) and comparative molecular similarity indices (CoMSIA) techniques to further investigate the structural requirement for the dicotyledonous stem inhibition. The optimal CoMFA and CoMSIA models obtained for the training set were all statistically significant with cross-validated coefficients (q2) of 0.702, 0.726 and conventional...

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3D-Qsar on 1-Substituted Phenoxyacetoxyalkylphosphonates and Phosphinates Using CoMFA and CoMSIA

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