QSAR in Flavonoids by Similarity Cluster Prediction

Title:QSAR in Flavonoids by Similarity Cluster Prediction

Volume: 10 Issue: 2

Author(s): Alexandra M. Harsa, Teodora E. Harsa, Sorana D. Bolboaca and Mircea V. Diudea

Affiliation:

Keywords: Flavonoids, hypermolecule, LD50 (lethal dose), log P, QSAR (quantitative structure-activity relationships), similarity.

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.

Cite this article as:

Harsa M. Alexandra, Harsa E. Teodora, Bolboaca D. Sorana and Diudea V. Mircea, QSAR in Flavonoids by Similarity Cluster Prediction, Current Computer-Aided Drug Design 2014; 10 (2) . https://dx.doi.org/10.2174/1573409910666140410104542