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2000
Volume 10, Issue 2
  • ISSN: 1573-4099
  • E-ISSN: 1875-6697

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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/content/journals/cad/10.2174/1573409910666140410104542
2014-06-01
2025-01-24
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/content/journals/cad/10.2174/1573409910666140410104542
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