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

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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.

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Authors and Affiliations

  1. British Bio-technology Ltd., Watlington Road, OX4 5LY, Oxford, U.K.

    Edward E. Hodgkin, Andrew Miller & Mark Whittaker

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  1. Edward E. Hodgkin
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  2. Andrew Miller
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  3. Mark Whittaker
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A preliminary account of this work has been published elsewhere [1].

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Hodgkin, E.E., Miller, A. & Whittaker, M. A Monte Carlo pharmacophore generation procedure: Application to the human PAF receptor. J Computer-Aided Mol Des 7, 515–534 (1993). https://doi.org/10.1007/BF00124360

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  • DOI: https://doi.org/10.1007/BF00124360

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