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Quantitative structure-property relationship (QSPR) for estimating the distribution coefficients (logD7.4) of 300 diverse drugs developed using sub-structural molecular fragments (SMF) method. Forward and backwards stepwise regression variable selection and multi-linear regression (MLR) combined to describe the effect of molecular graph on the logD7.4 according to the QSPR method. Finally, a QSPR model is selected based on leave-one-out cross-validation and its prediction ability is further tested on 50 representative compounds excluded from model calibration. The prediction results from the MLR model are in good agreement with the experimental values. The predictive power and robustness of the QSPR model were characterized by the statistical validation.

oriental journal of chemistry/oriental journal of chemistry

Quantitative structure-property relationship modelling of distribution coefficients (logD7.4) of diverse drug by sub-structural molecular fragments method