title: HostDesigner: a program for the de novo structure-based design of molecular receptors with binding sites that complement metal ion guests.
abstract: This paper describes a novel approach to the discovery of host structures with binding sites that complement targeted metal ion guests. This approach uses a de novo structure-based design strategy that couples molecular building algorithms with scoring functions to prioritize candidate structures. The algorithms described herein have been implemented in a program called HostDesigner, the first structure-based design software specifically created for the discovery of metal ion receptors. HostDesigner generates and evaluates millions of candidate structures within minutes, rapidly identifying three-dimensional architectures that position binding sites to provide an optimal interaction with the metal ion.
authors.affiliation: W. R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, WA 99352, USA. ben.hay@pnl.gov
authors.forename: Benjamin P
authors.initials: BP
authors.lastname: Hay
authors.forename: Timothy K
authors.initials: TK
authors.lastname: Firman
mesh_terms: D000465:Algorithms; D001665:Binding Sites; D006860:Hydrogen Bonding; D008670:Metals / Q000378:metabolism*; D008958:Models, Molecular; D011955:Receptors, Drug / Q000737:chemistry*
chemical_list: D008670:Metals; D011955:Receptors, Drug