ProtoShapeES™

ProtoShapeES™ enables the identification of new active molecules based upon the knowledge of an existing lead molecule or molecules. The approach performs shape and electrostatic field similarity matching between a library of molecules and the active conformation of the target ligand. Compounds with similar shapes and electrostatic fields often display similar activities.

ProtoShape representations of two molecules

ProtoShapeES™ features include:

  • Computes shape and electrostatic fields for over 2 billion conformers of commercially available compounds and compares with a target molecule;
  • The approach may be used to rank candidates identified through ProtoScreen™, ProtoBuild™, ProtoClassify™ or pharmacophore searching; and
  • In silico validation studies show a good overlap between compound activity and similarity metrics.

 

©Prosarix 2007-12 ¦ Newton Hall, Town Street, Newton, Cambridge, CB22 7ZE ¦ +44 (0)1223 870400 ¦ contact@prosarix.com ¦ legal