Comparative molecular active site analysis (CoMASA). 1. An approach to rapid evaluation of 3D QSAR

J Med Chem. 2004 May 20;47(11):2732-42. doi: 10.1021/jm030364c.

Abstract

We have developed a rapid evaluation method, comparative molecular active site analysis (CoMASA), for obtaining 3D QSAR. CoMASA has three major advantages: (1) the CoMASA results would easily transform to pharmacophore and/or queries required for 3D database searches, (2) the CoMASA method is not required to consider orientation and translation of molecules against a lattice, and (3) standard PCs can be used to perform the analysis. The potential of these improvements and possible further enhancements are discussed.

Publication types

  • Comparative Study

MeSH terms

  • Binding Sites*
  • Cluster Analysis
  • Cyclooxygenase 2
  • Cyclooxygenase 2 Inhibitors
  • Cyclooxygenase Inhibitors / chemistry
  • Isoenzymes / antagonists & inhibitors
  • Isoenzymes / chemistry
  • Models, Molecular
  • Prostaglandin-Endoperoxide Synthases / chemistry
  • Quantitative Structure-Activity Relationship*
  • Steroids / chemistry

Substances

  • Cyclooxygenase 2 Inhibitors
  • Cyclooxygenase Inhibitors
  • Isoenzymes
  • Steroids
  • Cyclooxygenase 2
  • Prostaglandin-Endoperoxide Synthases