TOPS-MODE versus DRAGON descriptors to predict permeability coefficients through low-density polyethylene

@article{Gonzlez2003TOPSMODEVD,
  title={TOPS-MODE versus DRAGON descriptors to predict permeability coefficients through low-density polyethylene},
  author={Maykel P{\'e}rez Gonz{\'a}lez and Aliuska Morales Helguera},
  journal={Journal of Computer-Aided Molecular Design},
  year={2003},
  volume={17},
  pages={665-672}
}
The TOPological Sub-Structural MOlecular DEsign (TOPS-MODE) approach has been applied to the study of the permeability coefficient of various compounds through low-density polyethylene at 0 °C. A model able to describe more than 92% of the variance in the experimental permeability of 38 organic compounds was developed with the use of the mentioned approach. In contrast, none of eight different approaches, including the use of constitutional, topological, BCUT, 2D autocorrelations, geometrical… CONTINUE READING
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