Quantitative Structure-Activity Relationships and Molecular Orbitals in Medicinal Chemistry

  • William P. Purcell
  • John M. Clayton


Seeking to attain the ultimate goal of rational drug design and to aid in the postulation of drug-action mechani sms at the molecular level , investigators have emp loyed two distinctly different techniques of particular interest to us. in the first techni que, statistical methods have been applied to the corre lati on of biological activity data with either the arbitrary parameters of the mathematical mode ls such as that reported by Free and Wilson [1] or linear free-energy-re lated physi cochemical properties ascribed to portions of the molecule, such as the wide lyapplied model of Hansch [2,3,4]. Although gradual changes in chemical structure and correspond ing changes in biological activity have intrigued sci ent ists for about 100 years [5], signifi cant progress in quantitative correlation techniques has developed only in the past fifteen years or so [6,7,8].


Inhibitory Potency Molecular Orbital Calculation Molecular Orbital Method Substituent Position Quantum Biology 
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Copyright information

© Springer Science+Business Media New York 1970

Authors and Affiliations

  • William P. Purcell
    • 1
  • John M. Clayton
    • 2
  1. 1.Department of Molecular and Quantum Biology, College of PharmacyUniversity of Tennessee Medical UnitsUSA
  2. 2.United States Public Health Services FellowUSA

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