QSAR study of antiplatelet agents

Bioorg Med Chem. 2006 Nov 15;14(22):7490-500. doi: 10.1016/j.bmc.2006.07.022. Epub 2006 Aug 30.

Abstract

A QSAR methodology that involves multilinear (Hansch-type) and nonlinear (ANN backpropagation) approaches was developed to correlate the antiplatelet activity of 60 benzoxazinone derivatives against factor Xa. The statistical characteristics provided by multilinear model (R2 = 0.821) indicated satisfactory stability and predictive ability, while the ANN predictive ability is somewhat superior (R2 = 0.909). The multilinear model provided insight into the main factors that modulate the inhibitory activity of the investigated compounds.

MeSH terms

  • Algorithms
  • Antithrombin III / chemistry
  • Antithrombin III / pharmacology
  • Benzoxazines / chemistry
  • Benzoxazines / pharmacology
  • Blood Platelets / drug effects*
  • Computer Simulation
  • Factor Xa / metabolism
  • Factor Xa Inhibitors
  • Models, Chemical
  • Molecular Structure
  • Platelet Aggregation Inhibitors / chemistry*
  • Platelet Aggregation Inhibitors / pharmacology*
  • Quantitative Structure-Activity Relationship*

Substances

  • Benzoxazines
  • Factor Xa Inhibitors
  • Platelet Aggregation Inhibitors
  • Antithrombin III
  • Factor Xa