De novo structure-based design of anion receptors

Abstract

This tutorial review presents an account of how de novo structure-based design methods have been used to facilitate the discovery of novel anion receptors formed by combination of hydrogen bond donor groups. Topics include the development of criteria needed for the design, how the input structures for each design were obtained, and subsequent use of molecular modeling to more accurately rank the initial list of candidates produced by the builder. The effectiveness of the design approach is illustrated in several cases where host molecules identified on the computer were subsequently synthesized and shown to function as efficient anion hosts.