摘要：

OBJECTIVE To study the relationships between the chemical structures of Thyroid receptor ligands with activities.METHODS Samples were randomly devided into a training set(55) and a testing set(13).A newly developed three-dimensional holographic rector of atomic interaction field(3D-HoVAIF) was applied to characterize the structure of the compounds.The variables obtained were screened by stepwise multiple regression(SMR).Finally,the QSAR model was establised.RESULTS Correlation coefficients and crossvalidated correlation coefficients were R2=0.766,Q2=0.586(TRα) and R2=0.754,Q2=0.593(TRβ),respectively.CONCLUSION These results show that the model have favorable stability and good prediction capability and 3D-HoVAIF is applicable to the molecular structural characterization and biological activity prediction,suggesting that the models could be useful in the design of novel,more potent TR ligands.

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