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Development of a general quantum-chemical descriptor for steric effects: Density functional theory based QSAR study of herbicidal sulfonylurea analogues

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成果类型:
期刊论文
作者:
Xi, Zhen*;Yu, Zhihong;Niu, Zongwei;Ban, Shurong;Yang, Guangfu(杨光富
通讯作者:
Xi, Zhen
作者机构:
[Xi, Zhen] Nankai Univ, State Key Lab Elementoorgan Chem, Tianjin 300071, Peoples R China.
Nankai Univ, Dept Biol Chem, Tianjin 300071, Peoples R China.
Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
通讯机构:
[Xi, Zhen] N
Nankai Univ, State Key Lab Elementoorgan Chem, Tianjin 300071, Peoples R China.
语种:
英文
关键词:
quantum-chemical descriptor;density functional theory;QSAR;sulfonylurea herbicide;acetohydroxyacid synthase
期刊:
Journal of Computational Chemistry
ISSN:
0192-8651
年:
2006
卷:
27
期:
13
页码:
1571-1576
机构署名:
本校为其他机构
院系归属:
化学学院
摘要:
Quantitative structure‐activity relationship (QSAR) analysis has become one of the most effective approaches for optimizing lead compounds and designing new drugs. Although large number of quantum‐chemical descriptors were defined and applied successfully, it is still a big challenge to develop a general quantum‐chemical descriptor describing the bulk effects more directly and effectively. In this article, we defined a general quantum‐chemical descriptor by characterizing the volume of electron cloud for specific substituent using the metho...

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