ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2006,Vol.22>> Issue(03)>> 388-390     doi: 10.3866/PKU.WHXB20060327         中文摘要
Study on Quantitative Structure-Activity Relationship by 3D Holographic Vector of Atomic Interaction Field
LIANG Gui-Zhao; MEI Hu; ZHOU Peng; ZHOU Yuan; LI Zhi-Liang
College of Chemistry and Chemical Engineering; Key Laboratory of Biomechanics and Tissue Engineering, Chongqing University, Chongqing 400030, P. R. China
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A novel method based on three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was employed to express 3D structures of 68 dihydrofolate reductase (DHFR) inhibitors and 48 bitter tasting thresholds (BTT). Better model was developed based on multiple linear regression (MLR) through a stepwise manner for DHFR and genetic arithmetic-partial least square for BTT, and the following results were obtained: the multiple correlation coefficient (Rmm2) of 0.893 and 0.936, the cross validated RCV2 of 0.853 and 0.849 by the leave-one-out procedure, respectively. atisfactory results showed that information related to biological activities of DHFR and BTT can preferably be expressed by 3D-HoVAIF with definite physical and chemical meaning, easy interpretation, and well understanding, which may become a useful structural expression technique to study quantitative structure-activity relationships (QSAR) for various bioactive substances.

Keywords: 3D-HoVAIF   QSAR   DHFR   BTT   MLR  
Received: 2005-07-18 Accepted: 2005-11-14 Publication Date (Web): 2006-03-10
Corresponding Authors: LI Zhi-Liang Email:

Cite this article: LIANG Gui-Zhao; MEI Hu; ZHOU Peng; ZHOU Yuan; LI Zhi-Liang. Study on Quantitative Structure-Activity Relationship by 3D Holographic Vector of Atomic Interaction Field[J]. Acta Phys. -Chim. Sin., 2006,22 (03): 388-390.    doi: 10.3866/PKU.WHXB20060327
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