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2D-QSAR and HQSAR study on quantitative structure-activity relationship of 6-O-aryl ketolides derivatives[J]. Journal of China Pharmaceutical University, 2010, 41(3): 208-215.
Citation: 2D-QSAR and HQSAR study on quantitative structure-activity relationship of 6-O-aryl ketolides derivatives[J]. Journal of China Pharmaceutical University, 2010, 41(3): 208-215.

2D-QSAR and HQSAR study on quantitative structure-activity relationship of 6-O-aryl ketolides derivatives

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  • As the third-generation antibacterial macrolides,ketolides not only have good activity against drug-resistant strains,but also overcome the induction of resistance to drugs,and have become the focus in the investigation of the macrolides.The 2D-QSAR(2-dimensional quantitative structure-activity relationships) and HQSAR(hologram QSAR) were used to develop QSAR models with a training set of 49 6-O-aryl ketolide derivatives.Both 2D-QSAR and HQSAR models yielded good results,including high conventional correlation(r2) coefficients(0.849,0.975) and across-validated(q2) coefficients(0.803,0.926).Both of the models were validated by an external test set of 9 compounds,which gave a satisfactory predictive r2 of 0.782 and 0.878,respectively.This study might provide insights into further structural optimization of macrolides.
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