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Publications (2)5.11 Total impact

  • Edward E. Hodgkin, Andrew Miller, Mark Whittaker
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    ABSTRACT: 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.
    Journal of Computer-Aided Molecular Design 11/1993; 7(5):515-34. DOI:10.1007/BF00124360 · 2.78 Impact Factor
  • Edward E. Hodgkin, Andrew Miller, Mark Whittaker
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    ABSTRACT: A partial pharmacophore for the platelet activating factor receptor has been generated by a molecular modelling comparison of five heterocyclic sp2 nitrogen PAF antagonists using a Monte Carlo ‘Boltzmann Jump’ technique. This pharmacophore defines the relative spatial orientation of the plane of the heterocyclic ring, the sp2 nitrogen, a carbonyl/sulphony pharmacophoric group and a sulphur atom.
    Bioorganic & Medicinal Chemistry Letters 06/1992; 2:597-602. DOI:10.1016/S0960-894X(01)81205-1 · 2.33 Impact Factor