SureChEMBL integration

The SureChEMBL plugin provides local access to the SureChEMBL database.

You can:

• Search either by similarity or substructure
• Set result limits and similarity thresholds
• View associated patent information

Watch a video tutorial (~3 mins).

Searching patents with SureChEMBL

1. Finding related molecules:
   1. In the dataset, click a cell containing your target molecule structure.
   2. In the Context Panel, expand Databases > SureChEMBL.
   3. Expand the corresponding info panes:
      • Substructure Search: For molecules containing your structure
      • Similarity Search: For structurally similar molecules (results display similarity scores above each molecule)
2. Adjusting search parameters:
   • Molecules limit: Change the number of results shown (default is 10)
   • Similarity cutoff: Set the minimum similarity threshold for matches (for Similarity Search only)
3. Viewing patent information:
   • Quick view: Expand the patents pane beneath any molecule to see associated patents. A marker indicates the total number of patents found.
   • Detailed view (opens a separate Table View):
     • To view all patents across all search molecules, click the plus (+) icon beneath the search settings.
     • To view patents for a specific molecule, click the plus (+) icon next to a specific molecule's patent count
   • Direct access: The patent information contains patent ID links. Click the link to see the original patent on the SureChEMBL website.