Applying Novel Three Dimensional Holographic Vector of Atomic Interaction Field to QSAR Studies for Several Classical Drug Systems

Chem. J. Chinese Universities

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Applying Novel Three Dimensional Holographic Vector of Atomic Interaction Field to QSAR Studies for Several Classical Drug Systems

ZHOU Peng¹, MEI Hu¹, TIAN Fei-Fei¹, LI Zhi-Liang^1,2*

1. College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China;
2. State Key Laboratory of Chemo/Biosensing and Chemometrics, Hunan University, Changsha 410082, China

Received:2006-05-08 Revised:1900-01-01 Online:2007-06-10 Published:2007-06-10
Contact: LI Zhi-Liang

Abstract

Abstract: In order to classify the atoms in organic compounds in terms of their families in periodic table of elements and hybridization status, a novel three dimensional holographic vector of atomic interaction field (3D-HoVAIF) is derived from molecular steric structures based on drug-receptor nonbonding interactions. Applying 3D-HoVAIF to QSAR studies on a series of classical drug systems, it is confirmed that 3D-HoVAIF is able to efficiently extract molecular sterical potential information, thus well related with the bioactivities.

Key words: Three dimensional holographic vector of atomic interaction field, Molecular structural charac-terization, Quantitative structure-activity relationship, Partial least square regression

CLC Number:

O652
O641

TrendMD:

ZHOU Peng¹, MEI Hu¹, TIAN Fei-Fei¹, LI Zhi-Liang^1,2*. Applying Novel Three Dimensional Holographic Vector of Atomic Interaction Field to QSAR Studies for Several Classical Drug Systems[J]. Chem. J. Chinese Universities, doi: .

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Applying Novel Three Dimensional Holographic Vector of Atomic Interaction Field to QSAR Studies for Several Classical Drug Systems

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