Toward minimalistic modeling of oral drug absorption.

  title={Toward minimalistic modeling of oral drug absorption.},
  author={Tudor I. Oprea and Johan Gottfries},
  journal={Journal of molecular graphics & modelling},
  volume={17 5-6},
  pages={261-74, 329}
Poor intestinal permeability of drugs constitutes a major bottleneck in the successful development of candidate drugs. Fast computational tools to help in designing compounds with increased probability of oral absorption are required, since both medicinal and combinatorial chemists are under pressure to consider increasing numbers of virtual and existing compounds. The QSAR paradigm for drug absorption is expressed as a function of molecular size, hydrogen-bonding capacity, and lipophilicity. A… CONTINUE READING

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