QSAR in Flavonoids by Similarity Cluster Prediction
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),
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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