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. 2014;10(2):115-28.
doi: 10.2174/1573409910666140410104542.

QSAR in flavonoids by similarity cluster prediction

Alexandra M Harsa, Teodora E Harsa, Sorana D Bolboaca, Mircea V Diudea  1
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QSAR in flavonoids by similarity cluster prediction

Alexandra M Harsa et al. Curr Comput Aided Drug Des. 2014.

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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