Association of two 3D QSAR analyses. application to the study of partial agonist serotonin-3 ligands

J Chem Inf Comput Sci. 2001 May-Jun;41(3):815-23. doi: 10.1021/ci000058x.

Abstract

CATALYST and COMFA, two software packages for 3D QSAR studies, were associated to correlate the three-dimensional structures of 75 serotonin 5-HT3 ligands to their biological affinities. The conformational analysis and the influence of chemical function-based alignments (the basis of this association) on final results are discussed in this publication. These two analyses allow for precisely quantitating the weights of significant chemical groups or functions on the biological affinities.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation
  • Crystallography, X-Ray
  • Models, Molecular
  • Molecular Conformation
  • Quantitative Structure-Activity Relationship*
  • Receptors, Serotonin / drug effects*
  • Receptors, Serotonin, 5-HT3
  • Serotonin Receptor Agonists / chemistry*
  • Serotonin Receptor Agonists / pharmacology*

Substances

  • Receptors, Serotonin
  • Receptors, Serotonin, 5-HT3
  • Serotonin Receptor Agonists