QSAR in flavonoids by similarity cluster prediction.
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.
Alexandra M
AM
Harsa
Teodora E
TE
Harsa
Sorana D
SD
Bolboaca
Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, 400028 Cluj, Romania. diudea@gmail.com.
Mircea V
MV
Diudea
D000818:Animals; D016000:Cluster Analysis; D003198:Computer Simulation; D062126:Databases, Chemical; D005419:Flavonoids / Q000737:chemistry* / Q000494:pharmacology*; D051379:Mice; D008954:Models, Biological; D021281:Quantitative Structure-Activity Relationship
D005419:Flavonoids