Heterocyclization vs Coupling Reactions: A DNA-Encoded Libraries Case

Aim. DNA-encoded libraries technologies (DELT) are gradually becoming an important part of standard drug discovery toolbox. DELT is looking to find its place between classic low-molecular-weight candidates on the one hand, and high-molecular-weight antibodies peptides other hand. On natural path overcoming “childhood diseases” typical for every novel technology, has reached a point where chemical diversity (DELs) becomes factor look out for. In this paper, we aim take closer at DELs in their present state ways improve it.Results discussion. We have identified DEL-viable building blocks from Enamine Ltd. stock collection, as well Chemspace virtual using SMARTS set, which takes into account all necessary structural restrictions. Using modern cheminformatics tools, such Synt-On, analyzed scaffold both core bi- tri-functional (BBs) suitable DNA-tolerant reactions. The identification scaffolds most recently published on-DNA heterocyclization reactions analysis inclusion existing BBs space shown that heterocyclizations extremely useful expanding DEL technologies.Conclusions. performed allowed us recognize functional groups should be prioritized impactful when new designed. It also made clear development reactions, including heterocyclizations, significant potential further expand molecular diversity.