Network Analysis of the Organic Chemistry in Patents, Literature, and Pharmaceutical Industry.

ABSTRACT: Chemical reactions can be connected in large networks such as knowledge graphs. In this way, prior work has been able to draw meaningful conclusions about the properties and structures involved in organic chemistry reactions. However, the research has focused on public sources of organic synthesis that might lack the intricate details of the synthetic routes used in in-house drug discovery. In this work, previous analyses are expanded to also include an in-house electronic lab notebook (ELN) source, such that we can compare it to knowledge graphs that were constructed from US Patent and Trademark Office (USPTO) and Reaxys. We found that the Reaxys knowledge graph is the most interconnected and has the largest proportion of nodes belonging to the core, whereas the USPTO is much less connect

SUBMITTER: Svensson E 

PROVIDER: S-EPMC12273192 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature