DELT is one of the novel tools that enable browsing through large chemical spaces of druglike molecules. One of the crucial points in DEL construction strategy is finding both orthogonal and DNA-friendly reaction sequences at the stage of planning the library. For this purpose appropriate collection of commercially available difunctional and trifunctional building blocks, also known as cores or templates are required. Analysis of the open source databases representing the building blocks market show that difunctional molecules are much fewer in number then monofunctional, and trifunctional building blocks are even scarcer.<br/>Datasets emerging from E-molecules, Molport and Chemspace databases and Enamine database, which are taken as a case study, show similar pattern of distribution between capping agents (monofunctional building blocks) and the cores (di- and trifunctional). Using our in house filters on Enamine database, we managed to extract a pool of 13347 bifunctional blocks and classify them in 25 subcategories, and 371 trifunctional cores representing 18 subcategories.<br/>In the present work the in depth statistical analysis of the current state of the core building blocks market within the given dataset will be shown. The classification of the cores accounting their chemical nature and their derivatization regarding DEL assembly sequence will be given. The optimal selection algorithms for polyfunctional DELT-compatible molecules will be discussed.

Core polyfunctional building blocks for DNA-encoded library technologies (DELT): Status and outlook

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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