Quantitative structure-property relationship modeling of beta-cyclodextrin complexation free energies

J Chem Inf Comput Sci. 2004 Mar-Apr;44(2):529-41. doi: 10.1021/ci034190j.


CODESSA-PRO was used to model binding energies for 1:1 complexation systems between 218 organic guest molecules and beta-cyclodextrin, using a seven-parameter equation with R2 = 0.796 and Rcv2 = 0.779. Fragment-based TRAIL calculations gave a better fit with R2 = 0.943 and Rcv2 = 0.848 for 195 data points in the database. The advantages and disadvantages of each approach are discussed, and it is concluded that a combination of the two approaches has much promise from a practical viewpoint.

MeSH terms

  • Artificial Intelligence
  • Chemical Phenomena
  • Chemistry, Physical
  • Computational Biology
  • Energy Transfer
  • Models, Chemical
  • Quantitative Structure-Activity Relationship
  • Quantum Theory
  • Regression Analysis
  • Reproducibility of Results
  • beta-Cyclodextrins / chemistry*


  • beta-Cyclodextrins
  • betadex