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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: zlli2662@163.com


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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10. HU Song-Qing, HU Jian-Chun, SHI Xin, ZHANG Jun, GUO Wen-Yue.QSAR and Molecular Design of Imidazoline Derivatives as Corrosion Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2524-2530
11. CHEN Yuan, YUAN Zhe-Ming, ZHOU Wei, XIONG Xing-Yao.A Novel QSAR Model Based on Geostatistics and Support Vector Regression[J]. Acta Phys. -Chim. Sin., 2009,25(08): 1587-1592
12. WEI Zhuo, ZHANG Huai, CUI Wei, JI Ming-Juan.Molecular Docking and 3D-QSAR on Maleimide Derivatives as Glycogen Synthase Kinase-3β Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(05): 890-896
13. MEI Hu, LIU Li, YANG Li, LI Jian, YAN Ning, WANG Qin.Prediction of Antitumor Activities of Indolo[1,2-b]Quinazoline Derivatives Using Electrotopological State Indices for AtomTypes[J]. Acta Phys. -Chim. Sin., 2009,25(04): 747-751
14. JIANG Yu-Ren; QIN Wei.3D-QSAR Analysis on Benzoxazinone Derivatives[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1859-1863
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26. Ding Jun-Jie;Ding Xiao-Qin;Zhao Li-Feng;Chen Ji-Sheng.Three Dimensional Quantitative Structure-activity Relationship of Dihydropyridine Derivatives[J]. Acta Phys. -Chim. Sin., 2003,19(12): 1108-1113
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33. Wang Ren-Xiao, Feng Ya-Bin, Lai Lu-Hua, Tang You-Qi.Structure-Affinity Relationship of lndole-Based for Phospholipase A2[J]. Acta Phys. -Chim. Sin., 1998,14(10): 893-897
34. Wang Ren-Xiao, Liu Liang, Lai Lu-Hua, Tang You-Qi.Structure-Affinity Relationship of Thrombin inhibitors[J]. Acta Phys. -Chim. Sin., 1998,14(10): 887-892
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39. Chen Hong-Ming,Zhou Jia-Ju,Xie Gui-Rong,Ren Tian-Rui.A QSAR Research Method Based on Pseudoreceptor Model[J]. Acta Phys. -Chim. Sin., 1997,13(07): 626-631
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