We have previously described the extraction of reactions from US and European patents. This talk will discuss the assembly of over six million extracted reaction details consisting of the connection tables, procedure, quantities, solvents, catalysts and yields into a searchable "read-only" Electronic Lab Notebook.
In addition to reactions details, concepts including diseases, drug targets, and assignees are recognised from the patent documents and normalised to appropriate ontologies. Each normalised term is paired with the reaction details found in the document to allow intuitive cross concept querying (e.g. "GlaxoSmithKline C-C Bond Formation greater than 80% yield Myocardial Infarction"). Reactions are classified and assigned to leafs in the RXNO Ontology. The ontologies are used to provide organisation, faceting, and filtering of results. The reaction classification also provides a precise atom mapping that facilitates structural transformation queries and can improve reaction diagram layout.
Through improvements in substructure search technology we will demonstrate several types of chemical synthesis queries that can be efficiently answered. The combination of high performance chemical searching and additional document terms provides a powerful exploratory and trend analysis tool for chemists.