Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
Chem Soc Rev. 2010 Oct;39(10):3700-8. doi: 10.1039/c0cs00075b. Epub 2010 Aug 31.
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.
本教程综述介绍了从头开始基于结构的设计方法如何被用于促进由氢键供体组合形成的新型阴离子受体的发现。主题包括设计所需标准的开发、每个设计的输入结构的获取以及随后使用分子建模更准确地对构建器生成的初始候选列表进行排序。在几个案例中，计算机上鉴定的主体分子随后被合成并证明具有有效的阴离子主体功能，这说明了设计方法的有效性。
