Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (03): 388-390.doi: 10.3866/PKU.WHXB20060327

• Note • Previous Articles    

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   

  1. College of Chemistry and Chemical Engineering; Key Laboratory of Biomechanics and Tissue Engineering, Chongqing University, Chongqing 400030, P. R. China
  • Received:2005-07-18 Revised:2005-11-14 Published:2006-03-10
  • Contact: LI Zhi-Liang

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 words: 3D-HoVAIF, QSAR, DHFR, BTT, MLR