Comparative Molecular Field Analysis of Tyrosine Kinase Inhibitors

Abstract

Abstract: Three-dimensional structure-activity relationships of some tyrosine kinase inhibitors were studied bYUsing CoMFA technique. The model can not only be used to predict the compounds in the training set but also the compounds in the test set. The CoMFA contour plots were used to identify several key features including steric and electrostatic fields, which were valuable for us to get insight into the potential mechanism of the intermolecular interactions between inhibitor and the receptor. Suitable steric and electrostatic effects are required for a higher activity.

Key words: Tyrosine kinase inhibitor, Comparative molecular field analysis(CoMFA), 3D-QSAR

CLC Number:

O626

TrendMD:

PENG Tao, PEI Jian-Feng, ZHOU Jia-Ju . Comparative Molecular Field Analysis of Tyrosine Kinase Inhibitors[J]. Chem. J. Chinese Universities, 2003, 24(6): 1076.

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Comparative Molecular Field Analysis of Tyrosine Kinase Inhibitors

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