Computational aqueous solubility prediction for drug-like compounds in congeneric series.

@article{DuCuny2008ComputationalAS,
  title={Computational aqueous solubility prediction for drug-like compounds in congeneric series.},
  author={Lei Du-Cuny and J{\"o}rg Huwyler and Michael Wiese and Manfred Kansy},
  journal={European journal of medicinal chemistry},
  year={2008},
  volume={43 3},
  pages={
          501-12
        }
}
It was the aim of the present work to develop a quantitative structure-property relationship (QSPR) model for predicting the aqueous solubility of drug-like compounds in congeneric series. Lipophilicity combined with structural fragment information, fragmental based correction factors and congeneric series indices were used as descriptors for a principal component analysis (PCA) followed by multivariate partial least squares regression statistics (PLS). The derived PLS regression model for the… CONTINUE READING