Journal of Computer-Aided Molecular Design

, Volume 7, Issue 3, pp 325–335

The use of an algorithmic method for small molecule superimpositions in the design of antiviral agents

  • Guy Diana
  • Edward P. Jaeger
  • Melissa L. Peterson
  • Adi M. Treasurywala
Research Papers

DOI: 10.1007/BF00125506

Cite this article as:
Diana, G., Jaeger, E.P., Peterson, M.L. et al. J Computer-Aided Mol Des (1993) 7: 325. doi:10.1007/BF00125506

Summary

The inability to reliably predict relative orientations of drug molecules within our series of antipicornavirus agents has severely limited the usefulness of available structure-activity data in the drug design process. A reported method of overlapping molecules has been evaluated to see if it could provide a solution to this problem. Although it initially succeeded remarkably well with a series of molecules whose bound X-ray structures were known, this success was shown to be only a function of the bound conformation of these molecules. Thus, this method did not provide a general solution to the problem at hand.

Key words

Picornavirus Simulated annealing Molecular matching 

Copyright information

© ESCOM Science Publishers B.V 1993

Authors and Affiliations

  • Guy Diana
    • 1
  • Edward P. Jaeger
    • 1
  • Melissa L. Peterson
    • 1
  • Adi M. Treasurywala
    • 1
  1. 1.Sterling Winthrop Pharmaceuticals Research DivisionRensselaerU.S.A.

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