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

Calculation of stability of b-cyclodextrin complexes of organic compounds using QSPR approach

Abstract

The QSPR-model for predicting the free energies of complexation of organic compounds of various classes with b-cyclodextrin was constructed using multiple linear regression and double cross-validation procedure. The model possesses good predictive ability.
Moscow University Chemistry Bulletin.
2007, Vol. 48, No. 5, P. 329 		   
Copyright (C) Chemistry Dept., Moscow State University, 2002
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