COMPARATIVE FIELD ANALYSIS (COMFA) UTILIZING TOPOMERIC ALIGNMENT OF MOLECULAR FRAGMENTS

摘要

The static and electrostatic interaction energy fields between probe atoms andthe atoms of a topomerically aligned fragment placed in a three-dimensionalgrid may be used to derive a CoMFA model. The topomeric CoMFA modelcoefficients may be used to predict partial activity values for fragments notderived from molecules of the activity series. The partial activities can besummed to provide a predicted activity for all fragment positions of theactivity series molecules. A Virtual Library in which topomerically alignedfragments are associated with their respective steric and electrostaticinteraction energies can be searched for fragments similar in shape to thefragments derived from the molecules of the activity series. The identifiedfragments can be used with the topomeric CoMFA coefficients to predict theiractivity if used in the molecular activity series.