Search for Improved Host Architectures:Application of de Novo Structure-Based Design and High-Throughput Screening Methods To Identify Optimal Building Blocks for Multidentate Ethers

摘要

This paper presents a computational approach to the deliberate design of improved host architectures.The approach,which involves the use of computer-aided design software,is illustrated by application to cation hosts containing multiple aliphatic ether oxygen binding sites.De novo molecule building software,HostDesigner,is interfaced with molecular mechanics software,GMMX,providing a tool for generating and screening millions of potential bidentate building block structures.Enhanced cation binding affinity can be achieved when highly organized building blocks are used to construct macrocyclic hosts.