Current Computer Aided-Drug Design

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

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QSAR in Flavonoids by Similarity Cluster Prediction

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.

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

Abstract:

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.

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Article Details

VOLUME: 10
ISSUE: 2
Page: [115 - 128]
Pages: 14
DOI: 10.2174/1573409910666140410104542