title: Darwinian docking.
abstract: The Darwinian model of evolution is an optimization strategy that can be adapted to docking. It differs from the common use of genetic algorithms, primarily in its acceptance of diverse solutions over finding "global" optima. A related problem is selecting compounds using multiple criteria. I discuss these ideas and present the outlines of a protocol for selecting "hits" and "leads" in drug discovery.
authors.affiliation: University of California, San Francisco, San Francisco, CA, USA. kuntz@cgl.ucsf.edu
authors.forename: Irwin D
authors.initials: ID
authors.lastname: Kuntz
mesh_terms: D000465:Algorithms; D001665:Binding Sites; D003198:Computer Simulation / Q000639:trends; D055808:Drug Discovery; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D012641:Selection, Genetic
chemical_list: D008024:Ligands