A Simple, Robust and Efficient Computational Method for n-Octanol/Water Partition Coefficients of Substituted Aromatic Drugs

In this paper, multiple linear regression (MLR) was used to build quantitative structure property relationship (QSPR) of n-octanol-water partition coefficient (logP (o/w)) of 195 substituted aromtic drugs. The molecular descriptors were calculated for each compound by the VLifeMDS. By applying genetic algorithm/multiple linear regressions (G-/MLR) the most relevant descriptors were selected to build - QSPR model. The robustness of the model was characterized by the statistical validition and applicability domain (AD). The prediction results from MLR are in good agreement with the experiment-l v-lues. The R-2 and Q(LOO)(2) for MLR are 0.9433, 0.9341. The AD of the model was analyzed based on the Williams plot. The effects of different selected descriptors are described.