A Universal Molecular Descriptor System for Prediction of LogP, LogS, LogBB, and Absorption

@article{Sun2004AUM,
  title={A Universal Molecular Descriptor System for Prediction of LogP, LogS, LogBB, and Absorption},
  author={Hongmao Sun},
  journal={Journal of chemical information and computer sciences},
  year={2004},
  volume={44 2},
  pages={748-57}
}
Predictive models for octanol/water partition coefficient (logP), aqueous solubility (logS), blood-brain barrier (logBB), and human intestinal absorption (HIA) were built from a universal, generic molecular descriptor system, designed on the basis of atom type classification. The atom type classification tree was trained to optimize the logP predictions. With nine components, the final partial least-squares (PLS) model predicted logP of 10850 compounds in Starlist with a regression coefficient… CONTINUE READING