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Citation: 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 Physico-Chimica Sinica, ;2006, 22(03): 388-390. doi: 10.3866/PKU.WHXB20060327 shu

Study on Quantitative Structure-Activity Relationship by 3D Holographic Vector of Atomic Interaction Field

1.
College of Chemistry and Chemical Engineering; Key Laboratory of Biomechanics and Tissue Engineering, Chongqing University, Chongqing 400030, P. R. China

Received Date: 18 July 2005
Available Online: 10 March 2006

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.
- 3D-HoVAIF;QSAR;DHFR;BTT;MLR
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