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- W2386757734 abstract "The geometry structure of pyrazole-based inhibitors of the transformation growth factor-β type Ⅰ receptor kinase domain(Tβ R-Ⅰ) was optimized by means of quantum chemistry,molecular mechanism and molecular anneal dynamics.The quantitative structure-activity relationship of these inhibitors in regard to TβR-Ⅰ was systematically studied using the genetic function approximation(GFA) and multiple linear regression(MLR).Some main independent factors affecting the activity of the compounds were selected out,and then the QSAR equation was established.It has found that the square of y component of total dipole moment of molecule(μy)2,the net charge of the nitrogen atom of quinolin QN3,and Jurs descriptor RNCS— Relative negative charge surface area,are the main independent factors contributing to the inhibiting activity of the compounds.The fitting correlation coefficient R2,the cross-validation Rcv2,the standard error of the regression model s and F test value F for the model established by this study are,0.834,0.576,0.243 and 13.439,respectively.The results suggest that this model has good predictability." @default.
- W2386757734 created "2016-06-24" @default.
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- W2386757734 date "2006-01-01" @default.
- W2386757734 modified "2023-09-26" @default.
- W2386757734 title "Study on Quantitative Structure–Activity Relationship of Pyrazole-based Inhibitors of the Transformation Growth Factor-β Type I Receptor Kinase Domain" @default.
- W2386757734 hasPublicationYear "2006" @default.
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