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Journal of Computer-Aided Molecular Design

, Volume 7, Issue 5, pp 515–534 | Cite as

A Monte Carlo pharmacophore generation procedure: Application to the human PAF receptor

  • Edward E. Hodgkin
  • Andrew Miller
  • Mark Whittaker
Research Papers

Summary

A novel pharmacophore definition procedure is described, which uses a Monte Carlo method to superimpose molecules. Pharmacophore space is searched by a technique similar to high temperature annealing. Subsequent refinement of candidate pharmacophores by energy minimization produces low-energy conformations that may be involved in receptor binding. The method has been applied to compounds that bind to the human platelet-activating factor (PAF) receptor. Alternative binding site models for the PAF receptor are presented and discussed.

Key words

Binding site Conformational analysis Molecular mechanics PAF antagonist 

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Copyright information

© ESCOM Science Publishers B.V 1993

Authors and Affiliations

  • Edward E. Hodgkin
    • 1
  • Andrew Miller
    • 1
  • Mark Whittaker
    • 1
  1. 1.British Bio-technology Ltd.OxfordU.K.

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