Current Computer-Aided Drug Design

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


QSAR in Flavonoids by Similarity Cluster Prediction

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


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.

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

Order Reprints Order Eprints Rights & PermissionsPrintExport

Article Details

Year: 2014
Page: [115 - 128]
Pages: 14
DOI: 10.2174/1573409910666140410104542
Price: $58