Drug Design: A Combination of Experiment and Computational Chemistry

  • H. P. Weber
Conference paper


A “Rational Drug Design” depends on the explicit formulation of a Stucture-Activity-Hypothesis which postulates directly a relation between specific molecular parameters and the biological activity of a series of drug molecules as measured in a particular biological/pharmacological assay. The molecular parameters used in these relations are usually structural dimensions (e.g. distance between functional groups defining a pharmacophor, or defining a fitting molecular shape), and electronic parameters (e.g. particular electron density distributions, location of HOMO/LUMO molecular orbitals, etc.).


Torsion Angle Boronic Acid Molecular Parameter Minor Groove Binding Electronic Parameter 
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Copyright information

© Springer-Verlag Berlin Heidelberg 1990

Authors and Affiliations

  • H. P. Weber
    • 1
  1. 1.Preclinical ResearchSANDOZ A. G.BaselSwitzerland

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