Navigating chemical reaction space - application to DNA-encoded chemistry.

ABSTRACT: 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 e.g. damage the genetic barcode, to arrive at a comprehensive list of transformations for DEL design with applicability potential. These reactions were displayed and clustered by user-defined molecular r

SUBMITTER: Chines S 

PROVIDER: S-EPMC9517168 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature