Molecular design based on 3D-pharmacophore. Application to 5-HT4 receptor

J Chem Inf Comput Sci. 2002 Jul-Aug;42(4):962-7. doi: 10.1021/ci0101354.

Abstract

A definition of a pharmacophore for the 5-HT4 antagonist was carried out by considering a three-dimensional model which correlates the chemical structures of series of antagonists with their biological affinities. A molecular design is described by analyzing the differences between two 3D serotonin pharmacophores. This successful structural modification demonstrates the efficiency of this approach to design new serotonin ligands.

Publication types

  • Comparative Study
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation*
  • Computer-Aided Design
  • Drug Design*
  • Ligands
  • Models, Chemical
  • Quantitative Structure-Activity Relationship
  • Receptors, Serotonin / drug effects*
  • Receptors, Serotonin, 5-HT4
  • Serotonin Antagonists / chemistry
  • Serotonin Antagonists / pharmacology
  • Serotonin Receptor Agonists / chemistry
  • Serotonin Receptor Agonists / pharmacology
  • Software

Substances

  • Ligands
  • Receptors, Serotonin
  • Serotonin Antagonists
  • Serotonin Receptor Agonists
  • Receptors, Serotonin, 5-HT4