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