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

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

Author information

1
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA. katritzky@chem.ufl.edu

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.

PMID:
15032533
DOI:
10.1021/ci034190j
[Indexed for MEDLINE]

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