QSAR studies on piperazinylalkylisoxazole analogues selectively acting on dopamine D3 receptor by HQSAR and CoMFA

Bioorg Med Chem. 2003 Apr 3;11(7):1293-8. doi: 10.1016/s0968-0896(02)00617-x.

Abstract

QSAR studies for piperazinylalkylisoxazole analogues were conducted by hologram QSAR (HQSAR) and comparative molecular field analysis (CoMFA) to explain the binding affinities of 264 ligands acting on dopamine D(3) receptor. The HQSAR was assessed by r(2) value of 0.917 and cross validated q(2) value of 0.841. In the CoMFA, r(2) is 0.919 and cross validated q(2) is 0.727. The results provide the tools for predicting the affinity of related compounds and guiding the design of new ligands.

MeSH terms

  • Chemical Phenomena
  • Chemistry, Physical
  • Combinatorial Chemistry Techniques
  • Dopamine Agents / chemical synthesis*
  • Dopamine Agents / pharmacology*
  • Isoxazoles / chemical synthesis*
  • Isoxazoles / pharmacology*
  • Ligands
  • Models, Molecular
  • Molecular Conformation
  • Piperazines / chemical synthesis*
  • Piperazines / pharmacology*
  • Quantitative Structure-Activity Relationship
  • Receptors, Dopamine D2 / drug effects*
  • Receptors, Dopamine D3

Substances

  • Dopamine Agents
  • Isoxazoles
  • Ligands
  • Piperazines
  • Receptors, Dopamine D2
  • Receptors, Dopamine D3