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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2006,Vol.22>> Issue(06)>> 721-725     doi: 10.3866/PKU.WHXB20060615         中文摘要
QSAR Studies of Anti-HIV Drug HEPT Using 3D-HoVAIF
TONG Jian-Bo;ZHOU Peng;ZHANG Sheng-Wan;LIANG Gui-Zhao;TIAN Fei-Fei;LI Mei-Ping;LI Sheng-Shi
College of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, P. R. China; College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, P. R. China; Key Laboratory of Biomedical Engineering of Educational Ministry and Chongqing Municipality, Chongqing 400044, P. R. China
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A newly developed three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was used to describe the chemical structure of anti-HIV drug-34 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio) thymine (HEPT). After the structural characterization, the descriptors obtained were screened by stepwise multiple regression (SMR). The cumulative multiple correlation coefficient(R2cum), cumulative leave-one-out cross-validated(Q2cum, and standard error (SD) were R2cum=0.928, Q2cum =0.883, and SD= 0.43, respectively, which were all better than previous report (R2cum=0.911, Q2cum =0.863, and SD= 0.45). The result showed that the model had favorable stability and good prediction capability and the 3D-HoVAIF was applicable to the molecular structural characterization and biological activity prediction.

Keywords: Three-dimensional holographic vector of atomic interaction field (3D-HoVAIF)   1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio)thymine(HEPT)   Quantitative structure-activity relationship(QSAR)   Anti-HIV drug  
Received: 2005-12-13 Accepted: 2006-02-28 Publication Date (Web): 2006-05-31
Corresponding Authors: ZHANG Sheng-Wan;LI Sheng-Shi Email: zswan@sxu.edu.cn,zlli2662@163.com


Cite this article: TONG Jian-Bo;ZHOU Peng;ZHANG Sheng-Wan;LIANG Gui-Zhao;TIAN Fei-Fei;LI Mei-Ping;LI Sheng-Shi. QSAR Studies of Anti-HIV Drug HEPT Using 3D-HoVAIF[J]. Acta Phys. -Chim. Sin., 2006,22 (06): 721-725.    doi: 10.3866/PKU.WHXB20060615
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