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Crystallography and Molecular Mechanics in Designing Drugs with Unknown Receptor Structure

  • David J. Duchamp

Abstract

This paper presents an approach to bringing three-dimensional information from crystallography and molecular mechanics into the drug design process in a timely and effective manner. The case treated is the one where the three-dimensional structure of the drug receptor is unknown, which unfortunately is still the case for most drug design problems. The approach presented is not unique, but is one that has worked and one that embodies many years of experience. Other papers in this volume discuss the more ideal case where the receptor structure is known. Some of the comments presented here apply to that case also.

Keywords

Torsion Angle Basic Nitrogen Molecular Graphic Pharmacological Data Molecular Mechanic Calculation 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References

  1. Duchamp, D. J. 1977. “Newer Computing Techniques for Molecular Structure Studies by X-ray Crystallography,” in Algorithms for Chemical Computations (ed. R. E. Christoffersen ) pp 98–121. American Chemical Society, Washington.CrossRefGoogle Scholar
  2. Duchamp, D. J., Pschigoda, L. M., and Chidester, C. G., 1988. “Molecular Mechanics, Crystallography, and Drug Research,” in Molecular Structure, Chemical Reactivity and Biological Activity (ed. J. J. Stezowski) pp 34–39. Oxford University Press, New York.Google Scholar
  3. Hughes, J., Smith, T. W., Kosterlitz, H.W., Fothergill, L. A., Morgan, B. A., and Morris, H. R., 1975. “Identification of Two Related Pentapeptides from the Brain with Potent Opiate Agonist Activity.” Nature 258(5536): 577–579.PubMedCrossRefGoogle Scholar

Copyright information

© Springer-Verlag New York, Inc. 1990

Authors and Affiliations

  • David J. Duchamp

There are no affiliations available

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