Literature DB >> 8294944

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

E E Hodgkin1, A Miller, M Whittaker.   

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.

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Year:  1993        PMID： 8294944     DOI： 10.1007/BF00124360

Source DB:  PubMed          Journal:  J Comput Aided Mol Des        ISSN： 0920-654X            Impact factor:   3.686


  17 in total

Review 1.  Platelet-activating factor receptor and signal transduction.

Authors:  T Shimizu; Z Honda; M Nakamura; H Bito; T Izumi
Journal:  Biochem Pharmacol       Date:  1992-09-25       Impact factor: 5.858

2.  Lipophilicity force field profile: an expressive visualization of the lipophilicity molecular potential gradient.

Authors:  F Croizet; M H Langlois; J P Dubost; P Braquet; E Audry; P Dallet; J C Colleter
Journal:  J Mol Graph       Date:  1990-09

Review 3.  PAF receptor structure: a hypothesis.

Authors:  J J Godfroid; G Dive; J Lamotte-Brasseur; J P Batt; F Heymans
Journal:  Lipids       Date:  1991-12       Impact factor: 1.880

4.  PAF-receptor. III. Conformational and electronic properties of PAF-like agonists and antagonists.

Authors:  J Lamotte-Brasseur; G Dive; A Lamouri; F Heymans; J J Godfroid
Journal:  Biochim Biophys Acta       Date:  1991-08-20

5.  Cloning by functional expression of platelet-activating factor receptor from guinea-pig lung.

Authors:  Z Honda; M Nakamura; I Miki; M Minami; T Watanabe; Y Seyama; H Okado; H Toh; K Ito; T Miyamoto
Journal:  Nature       Date:  1991-01-24       Impact factor: 49.962

6.  Molecular structure matching by simulated annealing. I. A comparison between different cooling schedules.

Authors:  M T Barakat; P M Dean
Journal:  J Comput Aided Mol Des       Date:  1990-09       Impact factor: 3.686

7.  PAF-receptor. 1. 'Cache-oreilles' effect of selected high-potency platelet-activating factor (PAF) antagonists.

Authors:  G Dive; J J Godfroid; J Lamotte-Brasseur; J P Batt; F Heymans; L Dupont; P Braquet
Journal:  J Lipid Mediat       Date:  1989 Jul-Aug

8.  Biphenylcarboxamide derivatives as antagonists of platelet-activating factor.

Authors:  J W Tilley; J W Clader; S Zawoiski; M Wirkus; R A LeMahieu; M O'Donnell; H Crowley; A F Welton
Journal:  J Med Chem       Date:  1989-08       Impact factor: 7.446

9.  Crystal and molecular structure of BN 52021, a PAF-acether antagonist. Comparison with the conformation of Kadsurenone and related compounds.

Authors:  L Dupont; G Germain; O Dideberg
Journal:  Pharmacol Res Commun       Date:  1986-08

10.  A unique geometry of the active site of angiotensin-converting enzyme consistent with structure-activity studies.

Authors:  D Mayer; C B Naylor; I Motoc; G R Marshall
Journal:  J Comput Aided Mol Des       Date:  1987-04       Impact factor: 3.686
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  4 in total

1.  Do active site conformations of small ligands correspond to low free-energy solution structures?

Authors:  M Vieth; J D Hirst; C L Brooks
Journal:  J Comput Aided Mol Des       Date:  1998-11       Impact factor: 3.686

Review 2.  Evolutionary algorithms in computer-aided molecular design.

Authors:  D E Clark; D R Westhead
Journal:  J Comput Aided Mol Des       Date:  1996-08       Impact factor: 3.686

3.  Active-site-directed 3D database searching: pharmacophore extraction and validation of hits.

Authors:  D E Clark; D R Westhead; R A Sykes; C W Murray
Journal:  J Comput Aided Mol Des       Date:  1996-10       Impact factor: 3.686

4.  Molecular surface-volume and property matching to superpose flexible dissimilar molecules.

Authors:  T D Perkins; J E Mills; P M Dean
Journal:  J Comput Aided Mol Des       Date:  1995-12       Impact factor: 3.686
  4 in total

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