Quantitative structure-activity relationships. 1. The modified Free-Wilson approach

J Med Chem. 1976 May;19(5):578-86. doi: 10.1021/jm00227a003.

Abstract

The relationships between the linear free energy related Hansch model and the mathematical models of Free-Wilson and Bocek-Kopecký are reviewed and discuss. Some examples are given to illustrate the theoretically derived relationships and to demonstrate scope and limitations of each mathematical model. The modified Free-Wilson approach is shown to be completely equivalent to a nonparabolic Hansch approach; it can be used to study additivity or nonadditivity of group contributions and to control and improve the fitting of Hansch equations. The Bocek-Kopecký approach is related to the parabolic form of the Hansch approach; its practial use is limited by the great number of variables involved.

MeSH terms

  • Animals
  • Antifungal Agents
  • Cholinesterase Inhibitors
  • Epinephrine / antagonists & inhibitors
  • Glycerol / pharmacology
  • Hypnotics and Sedatives
  • Kinetics
  • Models, Chemical
  • Phenethylamines / pharmacology
  • Phenyl Ethers / pharmacology
  • Piperidines / pharmacology
  • Propylene Glycols / pharmacology
  • Regression Analysis
  • Structure-Activity Relationship*
  • Thyroxine / analogs & derivatives
  • Urea / analogs & derivatives

Substances

  • Antifungal Agents
  • Cholinesterase Inhibitors
  • Hypnotics and Sedatives
  • Phenethylamines
  • Phenyl Ethers
  • Piperidines
  • Propylene Glycols
  • Urea
  • Glycerol
  • Thyroxine
  • Epinephrine