QSAR in Flavonoids by Similarity Cluster Prediction

ISSN: 1875-6697 (Online)
ISSN: 1573-4099 (Print)

Volume 11, 4 Issues, 2015

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Current Computer-Aided Drug Design

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Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811

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QSAR in Flavonoids by Similarity Cluster Prediction

Current Computer-Aided Drug Design, 10(2): 115-128.

Author(s): Alexandra M. Harsa, Teodora E. Harsa, Sorana D. Bolboaca and Mircea V Diudea.

Affiliation: Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, 400028 Cluj, Romania.


Quantitative Structure-Activity Relationships based on molecular descriptors calculated with correlation weights within the hypermolecule, considered to mimic the investigated correlational space, was performed on a set of 40 flavonoids (PubChem database). The best models describing log P and LD50 of this set of flavonoids were validated by the leave-one-out procedure, in the external test set and in a new version of prediction by using clusters of similar molecules. The best prediction was provided by the similarity cluster procedure.


Flavonoids, hypermolecule, LD50 (lethal dose), log P, QSAR (quantitative structure-activity relationships), similarity.

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Article Details

Volume: 10
Issue Number: 2
First Page: 115
Last Page: 128
Page Count: 14
DOI: 10.2174/1573409910666140410104542

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