Moscow University Chemistry Bulletin

, Volume 62, Issue 5, pp 269–272

Calculation of the stability of β-cyclodextrin complexes of organic compounds using the QSPR approach

  • N. I. Zhokhova
  • E. V. Bobkov
  • I. I. Baskin
  • V. A. Palyulin
  • A. N. Zefirov
  • N. S. Zefirov
Article

DOI: 10.3103/S0027131407050112

Cite this article as:
Zhokhova, N.I., Bobkov, E.V., Baskin, I.I. et al. Moscow Univ. Chem. Bull. (2007) 62: 269. doi:10.3103/S0027131407050112

Abstract

The QSPR model for predicting the Gibbs free energy of formation of complexes of different organic compounds with β-cyclodextrin has been constructed by the multiple linear regression method with the use of the double cross-validation procedure. The model has good predictive power.

Copyright information

© Allerton Press, Inc. 2007

Authors and Affiliations

  • N. I. Zhokhova
    • 1
  • E. V. Bobkov
    • 1
  • I. I. Baskin
    • 1
  • V. A. Palyulin
    • 1
  • A. N. Zefirov
    • 1
  • N. S. Zefirov
    • 1
  1. 1.Department of Organic ChemistryRussia