Method of Atom-pair Space Distance and Its Application

Chem. J. Chinese Universities

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Method of Atom-pair Space Distance and Its Application

ZHANG Qing-You^1,2, XU Lu²*

1. College of Chemistry and Chemical Engineering, Henan University, Kaifeng 475001, China;
2. Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China

Received:2007-07-27 Revised:1900-01-01 Online:2008-07-10 Published:2008-07-10
Contact: XU Lu

Abstract

Abstract: In this article, atom-pairs of compounds, which include abundant three-dimensional information of molecules, were calculated. Vertex’s frequency of atom-pairs space distance was applied to describe the frequency of atom pairs, which is better than segment’s frequency of atom-pairs. Molecular similarity matrixes based on the two frequencies of atom-pairs in different distances of segments were calculated, respectively, and then these similarities were taken as the new variables. The mathematical models were built by using multiple regression analysis and artificial neural networks and the results were compared. The results of predictions of the activities of HEPT derivatives in both two frequencies are satisfactory.

Key words: QSAR, Atom-pairs space distance method, Molecular similarity, Multiple regression analysis, Artificial neural network

CLC Number:

O641
O652.7

TrendMD:

ZHANG Qing-You^1,2, XU Lu²*. Method of Atom-pair Space Distance and Its Application[J]. Chem. J. Chinese Universities, doi: .

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Method of Atom-pair Space Distance and Its Application

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