Pharmazeutische Chemie

pharmACOphore

O. Korb, P. Monecke, G. Hessler, T. Stützle, T.E. Exner

The flexible superimposition of biologically active ligands is a crucial step in ligand-based drug design. Our new approach pharmACOphore for pairwise as well as multiple flexible alignment of ligands is based on ant colony optimization (ACO). An empirical scoring function is used, which describes ligand similarity by minimizing the distance of pharmacophoric features.

License Information

A versions for LINUX is available here under a free academic license.
For a commercial copy please contact thomas.exnerspam prevention@uni-konstanz.de.

Structure Preparation

It is recommended to preprocess the protein and ligand input structures used for docking with SPORES.

References

  1. pharmACOphore: Multiple Flexible Ligand Alignment Based on Ant Colony Optimization
    Korb, O.; Monecke, P.; Hessler, G.; Stützle, T.; Exner, T. E. J.Chem.Inf.Model. DOI: 10.1021/ci1000218, (2010)
  2. pharmACOphore: multiple flexible ligand alignment based on ant colony optimization
    Hessler, G., Korb, O., Monecke, P., Stützle, T., and Exner, T. E. J.Cheminform. 2 (Suppl. I),P17 (2010).