Alexandra M. Harsa, Teodora E. Harsa, Sorana D. Bolboaca and Mircea V. Diudea Pages 115 - 128 ( 14 )
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.
Flavonoids, hypermolecule, LD50 (lethal dose), log P, QSAR (quantitative structure-activity relationships), similarity.
Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, 400028 Cluj, Romania.