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PharmaMiner

The process of pharmacophore analysis consists of the following steps:

  • Generate collections of ligands known to be effective against known targets.
  • Represent each conformation of a ligand in terms of geometric structures that use pharmacophric features such as H-bond donors, acceptors and hydrophobic centers as vertices.
  • Cluster the extracted geometric structures and analyze the space.
  • Given a test molecule, predict its binding properties based on the clusters in which its pharmacophores lie.

pharmacophore modeling

More information on this technology can be found here.

Reference

Huahai He; Ambuj K. Singh; Graphs-at-a-time: Query Language and Access Methods for Graph Databases, SIGMOD, June, 2008, pp 405-418. ISBN: 978-1-60558-102-6