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 β-cyclodextrin, using a seven-parameter equation with R   2 = 0.796 and R cv 2 = 0.779. Fragment-based TRAIL calculations gave a better fit with R   2 = 0.943 and R cv 2 = 0.848 for 19...

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Bibliographic Details
Published in:Journal of Chemical Information and Computer Sciences 2004-03, Vol.44 (2), p.529-541
Main Authors: Katritzky, Alan R, Fara, Dan C, Yang, Hongfang, Karelson, Mati, Suzuki, Takahiro, Solov'ev, Vitaly P, Varnek, Alexandre
Format: Article
Language:English
Subjects:
Artificial Intelligence
beta-Cyclodextrins - chemistry
Chemical bonds
Chemical Phenomena
Chemistry, Physical
Computational Biology
Computer based modeling
Energy Transfer
Glucose
Models, Chemical
Molecular structure
Quantitative Structure-Activity Relationship
Quantum Theory
Regression Analysis
Reproducibility of Results
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Summary:CODESSA-PRO was used to model binding energies for 1:1 complexation systems between 218 organic guest molecules and β-cyclodextrin, using a seven-parameter equation with R   2 = 0.796 and R cv 2 = 0.779. Fragment-based TRAIL calculations gave a better fit with R   2 = 0.943 and R cv 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.
ISSN:0095-2338
1549-9596
1549-960X
DOI:10.1021/ci034190j