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Purpose Development of reliable computational models to predict/classify milk-to-plasma (M/P) drug concentration ratio remains a challenging object. Support vector machine (SVM) method, as a new algorithm, was constructed to distinguish the potential risk of drugs to nursing infants. Methods Each drug was represented by a large pool of descriptors, of which five were found to be most important for...
A quantitative structure-retention relationship (QSRR) model has been developed for the gas chromatographic Kovats indices of 98 saturated esters on seven different polar stationary phases by multiple linear regression analysis (MLR). The seven stationary phases are: SE-30, OV-7, DC-710, OV-25, 100% phenyl, DC-230 and DC-530. Chemical descriptors were calculated from the molecular structures by PM3...
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