Quantitative Structure—Property Relationship Modeling of β-Cyclodextrin Complexation Free Energies.

CODESSA-PRO was used to model binding energies for 1:1 complexation systems between 218 organic guest molecules and ‚-cyclodextrin, using a seven-parameter equation with R 2 ) 0.796 and Rcv 2 ) 0.779. Fragment-based TRAIL calculations gave a better fit with R 2 ) 0.943 and Rcv 2 ) 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.

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