Quantitative Structure−Property Relationship Modeling of β-Cyclodextrin Complexation Free Energies
Journal of Chemical Information and Computer Sciences2004Vol. 44(2), pp. 529–541
Citations Over TimeTop 10% of 2004 papers
Alan R. Katritzky, Dan C. Fara, Hongfang Yang, Mati Karelson, Takahiro Suzuki, Vitaly P. Solov’ev, Alexandre Varnek
Abstract
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.
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