Holographic QSAR of selected esters

被引：13

作者：

Chen, D ^{[1
]}

Yin, CS ^{[1
]}

Wang, XD ^{[1
]}

Wang, LS ^{[1
]}

机构：

[1] Nanjing Univ, Sch Environm, State Key Lab Pollut Control & Resources Reuse, Nanjing 210093, Peoples R China

来源：

CHEMOSPHERE | 2004年 / 57卷 / 11期

基金：

中国博士后科学基金; 中国国家自然科学基金; 日本学术振兴会; 高等学校博士学科点专项科研基金;

关键词：

HQSAR; molecular hologram; fragment size; hologram length; color coding;

D O I：

10.1016/j.chemosphere.2004.08.075

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

The HQSAR (Holographic QSAR) method, which has been recently developed, can offer the ability to rapidly and easily generate QSAR models of high statistical quality and predictive value. HQSAR analysis requires selecting values for parameters that specify the size of the hologram that is to be used, and the size and type of fragment substructures that are to be encoded. The color coding is provided by HQSAR to reflect which molecular fragments may be important contributors to the biological activity. In this work, we studied the quantitative structure activity relationship of selected esters using the HQSAR method. A robust HQSAR model with r(2) (non-cross-validated regression coefficient) of 0.981 and q(2) (cross-validated regression coefficient) of 0.912, was developed after optimizing the fragment size and the hologram length. The color coding analysis, which has rarely been reported before, was done here to explain the outlier successfully. (C) 2004 Elsevier Ltd. All rights reserved.

引用

页码：1739 / 1745

页数：7

共 22 条

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