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QSAR in Flavonoids by Similarity Cluster Prediction
- Source: Current Computer - Aided Drug Design, Volume 10, Issue 2, Jun 2014, p. 115 - 128
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- 01 Jun 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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