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Acta Physico-Chimica Sinica  2006, Vol. 22 Issue (03): 388-390    DOI: 10.3866/PKU.WHXB20060327
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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Abstract  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.

Key words3D-HoVAIF      QSAR      DHFR      BTT      MLR     
Received: 18 July 2005      Published: 10 March 2006
Corresponding Authors: LI Zhi-Liang     E-mail:
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. Acta Physico-Chimica Sinica, 2006, 22(03): 388-390.

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