Free Energy Prediction of the Complexation between β -Cyclodextrin and Guest Molecules: External Predictivity of MR and PLS Models

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Klein, Ch. Th.; Viemstein, H.; Wolschann, P.; (2000)
  • Publisher: Austrian Pharmaceutical Society
  • Journal: Scientia Pharmaceutica (issn: 2218-0532)
  • Related identifiers: doi: 10.3797/scipharm.aut-00-02
  • Subject: correlation analysis | external predictivity | structure-propertyrelationships | cyclodextrins

The external predictivity of correlation models between the experimentally determined free energies of complexation of β-cyclodextrin with a series of drugs and molecular descriptors is analyzed by means of standard deviation of error prediction. Using large data sets o... View more
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