DNA-encoded library (DEL) technology is a novel ligand identification strategy that allows the synthesis and screening of unprecedented chemical diversity more efficiently than conventional methods. However, no reports have been published to systematically study how to increase the diversity and improve the molecular property space that can be covered with DEL. This report describes the development and application of eDESIGNER, an algorithm that comprehensively generates all possible library designs, enumerates and profiles samples from each library and evaluates them to select the libraries to be synthesized. This tool utilizes suitable on-DNA chemistries and available building blocks to design and identify libraries with a pre-defined molecular weight distribution and maximal diversity compared with compound collections from other sources.

DNA 编码库 (DEL) 技术是一种新型配体识别策略，可以比传统方法更有效地合成和筛选前所未有的化学多样性。然而，目前还没有报道系统地研究如何增加多样性和改善DEL可以覆盖的分子特性空间。本报告介绍了 eDESIGNER 的开发和应用，eDESIGNER 是一种算法，可综合生成所有可能的库设计，枚举和分析每个库中的样本，并对其进行评估以选择要合成的库。该工具利用合适的 DNA 化学和可用的构建块来设计和识别与其他来源的化合物集合相比具有预定义分子量分布和最大多样性的库。