title: Combinatorial chemistry by ant colony optimization.
abstract: BACKGROUND
  Prioritizing building blocks for combinatorial medicinal chemistry represents an optimization task. We present the application of an artificial ant colony algorithm to combinatorial molecular design (Molecular Ant Algorithm [MAntA]).
  
  
  RESULTS
  In a retrospective evaluation, the ant algorithm performed favorably compared with other stochastic optimization methods. Application of MAntA to peptide design resulted in new octapeptides exhibiting substantial binding to mouse MHC-I (H-2K(b)). In a second study, MAntA generated a new functional factor Xa inhibitor by Ugi-type three-component reaction.
  
  
  CONCLUSIONS
  This proof-of-concept study validates artificial ant systems as innovative computational tools for efficient building block prioritization in combinatorial chemistry. Focused activity-enriched compound collections are obtained without the need for exhaustive product enumeration.
authors.affiliation: ETH Zürich, Department of Chemistry & Applied Biosciences, Institute of Pharmaceutical Sciences, Vladimir-Prelog Weg 4, 8093 Zürich, Switzerland.
authors.forename: Jan A
authors.initials: JA
authors.lastname: Hiss
authors.forename: Michael
authors.initials: M
authors.lastname: Reutlinger
authors.forename: Christian P
authors.initials: CP
authors.lastname: Koch
authors.forename: Anna M
authors.initials: AM
authors.lastname: Perna
authors.forename: Petra
authors.initials: P
authors.lastname: Schneider
authors.forename: Tiago
authors.initials: T
authors.lastname: Rodrigues
authors.forename: Sarah
authors.initials: S
authors.lastname: Haller
authors.forename: Gerd
authors.initials: G
authors.lastname: Folkers
authors.forename: Lutz
authors.initials: L
authors.lastname: Weber
authors.forename: Renato B
authors.initials: RB
authors.lastname: Baleeiro
authors.forename: Peter
authors.initials: P
authors.lastname: Walden
authors.forename: Paul
authors.initials: P
authors.lastname: Wrede
authors.forename: Gisbert
authors.initials: G
authors.lastname: Schneider
mesh_terms: D000465:Algorithms; D000595:Amino Acid Sequence; D000818:Animals; D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D015195:Drug Design; D065427:Factor Xa Inhibitors; D006183:H-2 Antigens / Q000378:metabolism; D006801:Humans; D051379:Mice; D008969:Molecular Sequence Data; D010455:Peptides / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D065427:Factor Xa Inhibitors; D006183:H-2 Antigens; C032876:H-2Kb protein, mouse; D010455:Peptides