Navigating chemical reaction space – application to DNA-encoded chemistry

Autor:	Silvia Chines, Christiane Ehrt, Marco Potowski, Felix Biesenkamp, Lars Grützbach, Susanne Brunner, Frederik van den Broek, Shilpa Bali, Katja Ickstadt, Andreas Brunschweiger
Rok vydání:	2022
Předmět:	General Chemistry
Zdroj:	Chemical Science. 13:11221-11231
ISSN:	2041-6539 2041-6520
DOI:	10.1039/d2sc02474h
Popis:	Databases contain millions of reactions for compound synthesis, rendering selection of reactions for forward synthetic design of small molecule screening libraries, such as DNA-encoded libraries (DELs), a big data challenge. To support reaction space navigation, we developed the computational workflow Reaction Navigator. Reaction files from a large chemistry database were processed using the open-source KNIME Analytics Platform. Initial processing steps included a customizable filtering cascade that removed reactions with a high probability to be incompatible with DEL, as they would
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6fcdb05f78625e3cc27361a4dc05060c https://doi.org/10.1039/d2sc02474h Zobrazit plný text záznamu