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Updated: May 1, 2026

Biosynthesis of a Flavonol from a Flavanone by Establishing a One-pot Bienzymatic Cascade
Published on: August 14, 2019
QSAR in flavonoids by similarity cluster prediction
Alexandra M Harsa, Teodora E Harsa, Sorana D Bolboaca
1Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, 400028 Cluj, Romania. diudea@gmail.com.
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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