Quantitative structure-property relationship modeling of beta-cyclodextrin complexation free energies.
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.
Katritzky
Alan R
AR
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA. katritzky@chem.ufl.edu
Fara
Dan C
DC
Yang
Hongfang
H
Karelson
Mati
M
Suzuki
Takahiro
T
Solov'ev
Vitaly P
VP
Varnek
Alexandre
A
D001185:Artificial Intelligence; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D019295:Computational Biology; D004735:Energy Transfer; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory; D012044:Regression Analysis; D015203:Reproducibility of Results; D047392:beta-Cyclodextrins / Q000737:chemistry*
D047392:beta-Cyclodextrins; C031215:betadex