title: Pattern recognition and massively distributed computing.
abstract: A feature of Peter Kollman's research was his exploitation of the latest computational techniques to devise novel applications of the free energy perturbation method. He would certainly have seized upon the opportunities offered by massively distributed computing. Here we describe the use of over a million personal computers to perform virtual screening of 3.5 billion druglike molecules against protein targets by pharmacophore pattern matching, together with other applications of pattern recognition such as docking ligands without any a priori knowledge about the binding site location.
authors.affiliation: Department of Chemistry, Central Chemistry Laboratory, University of Oxford, United Kingdom.
authors.forename: E Keith
authors.initials: EK
authors.lastname: Davies
authors.forename: Meir
authors.initials: M
authors.lastname: Glick
authors.forename: Karl N
authors.initials: KN
authors.lastname: Harrison
authors.forename: W Graham
authors.initials: WG
authors.lastname: Richards
mesh_terms: D000465:Algorithms; D001185:Artificial Intelligence; D001550:Benzamidines / Q000737:chemistry; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D019295:Computational Biology; D003195:Computer Communication Networks; D008958:Models, Molecular; D010363:Pattern Recognition, Automated; D011487:Protein Conformation; D015842:Serine Proteinase Inhibitors / Q000737:chemistry
chemical_list: D001550:Benzamidines; D015842:Serine Proteinase Inhibitors; C032157:benzamidine