SureChEMBL

SureChEMBL is a package for the Datagrok platform. It allows you to perform searches through a locally deployed [SureChEMBL] (https://www.surechembl.org) database. The SureChembl database is deployed automatically within a docker container when the package is installed. You can search either by similarity or substructure. To run the search:

• select cell with molecule structure in the grid
• on the context panel go to Databases -> SureChEMBL -> Substructure Search/Similarity Search. Molecules containing the initial molecule as a substructure (or similar molecules, in case you open a similarity search) appear under the tab.
• change the number in the Molecules limit field to search for more or fewer molecules
• change the similarity cutoff using the Similarity cutoff slider
• click the plus icon to add all patents found for molecules in the results as a table view

Search results are shown under the Substructure Search/Similarity Search tab. Similarity search results are sorted by similarity score and the score is indicated above the molecule. Under each molecule, there is a tab with a number indicating in how many patents this molecule has been mentioned. Open the tab to investigate patents more closely. Or hover over the tab and click plus icon to add patents to workspace as a table view. The patents grid contains several fields including id. Id filed is a link. Click on the link to go to a page with corresponding patent on a SureChEMBL resource.

See also:

• Grok API
• Packages
• Data Connection
• Data Query
• Info Panels
• Semantic Types