QSAR studies on 1-phenylbenzimidazoles as inhibitors of the platelet-derived growth factor.
This work is devoted to the development of quantitative structure-activity relationship (QSAR) models of the biological activity of 123 1-phenylbenzimidazoles as inhibitors of the PDGF receptor. The molecular features are represented by chemical descriptors that have been calculated on geometrical, topological, quantum mechanical, and electronic basis by using CODESSA PRO. The obtained models, linear (multilinear regression) and nonlinear (artificial neural network), are aimed to link the structures to their reported activity log 1/IC50. The former model can be used for physico-chemical interpretation, while the latter possesses a superior predictive ability.
Katritzky
Alan R
AR
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA. katritzky@chem.ufl.edu
Dobchev
Dimitar A
DA
Fara
Dan C
DC
Karelson
Mati
M
D001562:Benzimidazoles / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D020128:Inhibitory Concentration 50; D015394:Molecular Structure; D010982:Platelet-Derived Growth Factor / Q000037:antagonists & inhibitors* / Q000378:metabolism; D021281:Quantitative Structure-Activity Relationship
D001562:Benzimidazoles; D010982:Platelet-Derived Growth Factor