QSAR in Flavonoids by Similarity Cluster Prediction
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),
Rights & PermissionsPrintExport