title: Quantitative structure-property relationship modeling of beta-cyclodextrin complexation free energies.
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.
authors.affiliation: Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA. katritzky@chem.ufl.edu
authors.forename: Alan R
authors.initials: AR
authors.lastname: Katritzky
authors.forename: Dan C
authors.initials: DC
authors.lastname: Fara
authors.forename: Hongfang
authors.initials: H
authors.lastname: Yang
authors.forename: Mati
authors.initials: M
authors.lastname: Karelson
authors.forename: Takahiro
authors.initials: T
authors.lastname: Suzuki
authors.forename: Vitaly P
authors.initials: VP
authors.lastname: Solov'ev
authors.forename: Alexandre
authors.initials: A
authors.lastname: Varnek
mesh_terms: 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*
chemical_list: D047392:beta-Cyclodextrins; C031215:betadex