HostDesigner: a program for the de novo structure-based design of molecular receptors with binding sites that complement metal ion guests.

摘要: This paper describes a novel approach to the discovery of host structures with binding sites that complement targeted metal ion guests. uses de novo structure-based design strategy couples molecular building algorithms scoring functions prioritize candidate structures. The described herein have been implemented in program called HostDesigner, first software specifically created for receptors. HostDesigner generates and evaluates millions within minutes, rapidly identifying three-dimensional architectures position provide an optimal interaction ion.