Mining Electronic Laboratory Notebooks: Analysis, Retrosynthesis, and Reaction Based Enumeration
Mining Electronic Laboratory Notebooks: Analysis, Retrosynthesis, and Reaction Based Enumeration
Clara D. Christ,M. Zentgraf,Jan M. Kriegl
2012 · DOI: 10.1021/ci300116p
Journal of Chemical Information and Modeling · 77 Citations
TLDR
An approach to automatically analyze and use the knowledge contained in electronic laboratory notebooks (ELNs) has been developed and a (retro-)synthesis tool was built allowing for de novo design of compounds which have a high chance of being synthetically accessible.