A Monte Carlo Pharmacophore Generation Procedure: Application to the Human PAF Receptor

Overview

Journal J Comput Aided Mol Des

Publisher Springer

Specialties Biomedical Engineering
Molecular Biology

Date 1993 Oct 1

PMID 8294944

Citations 4

Authors

E E Hodgkin

A Miller

M Whittaker

Affiliations

Soon will be listed here.

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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