A study of 30 flavonoid derivatives, taken from PubChem database and
docked on flavonoid 3-O-glucosyltransferase 3HBF, next submitted to a QSAR study,
performed within a hypermolecule frame, to model their LD50 values, is reported. The
initial set of molecules was split into a training set and the test set (taken from the best
scored molecules in the docking test); the predicted LD50 values, computed on similarity clusters, built up
for each of the molecules of the test set, surpassed in accuracy the best model. The binding energies to 3HBF protein,
provided by the docking step, are not related to the LD50 of these flavonoids, more protein targets are to be investigated in
this respect. However, the docking step was useful in choosing the test set of molecules.