[Show abstract][Hide abstract] 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.
No preview · Article · Nov 1993 · Journal of Computer-Aided Molecular Design
[Show abstract][Hide abstract] 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.
No preview · Article · Jun 1992 · Bioorganic & Medicinal Chemistry Letters