Molecular Modeling in Drug Design

  • G. R. Marshall
Part of the Psychopharmacology Series book series (PSYCHOPHARM, volume 3)


Molecular recognition plays a central role in biological systems and is the basis of the specificity seen in antigen-antibody, substrate-enzyme, hormone-receptor, and drug-receptor interactions. The importance of this problem had been recognized by scientists like Pasteur and Ehrlich at the end of the nineteenth century. Structure-activity relations in which one probes the basis of recognition by chemically modifying one of the partners form a significant segment of medicinal chemistry. Attempts to correlate activity with physical properties such as solubility, refractive index, etc., are a reasonable approach to definining the characteristic properties associated with activity in a given biological assay (Hansch 1966). In most systems, these correlations reflect the effective concentration of the drug in the critical biophase rather than the critical features necessary for bimolecular recognition. We would like to concentrate on what can be deduced regarding bimolecular recognition from structure-activity data.


Drug Design Orientation Space Pharmacophore Hypothesis Pharmacophoric Group Gamma Butyrolactone 
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Copyright information

© Springer-Verlag Berlin Heidelberg 1987

Authors and Affiliations

  • G. R. Marshall
    • 1
  1. 1.Department of PharmacologyWashington University Medical SchoolSt. LouisUSA

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