Navigating chemical reaction space - application to DNA-encoded chemistry.
Journal
Chemical science
ISSN: 2041-6520
Titre abrégé: Chem Sci
Pays: England
ID NLM: 101545951
Informations de publication
Date de publication:
28 Sep 2022
28 Sep 2022
Historique:
received:
02
05
2022
accepted:
31
08
2022
entrez:
2
11
2022
pubmed:
3
11
2022
medline:
3
11
2022
Statut:
epublish
Résumé
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
Identifiants
pubmed: 36320474
doi: 10.1039/d2sc02474h
pii: d2sc02474h
pmc: PMC9517168
doi:
Types de publication
Journal Article
Langues
eng
Pagination
11221-11231Informations de copyright
This journal is © The Royal Society of Chemistry.
Déclaration de conflit d'intérêts
There are no conflicts to declare.
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