ChEMBL structure search

This node takes a table with structures (either SDF/MOL, RDKit or SMILES format) and runs a structural search using the ChEMBL REST API web services.

The search can be made in three modes:

• Exact structure, only exact matches will be returned

• Similarity, in which structures similar to the one submitted will be returned

• Substructure, in which molecules that contain the submitted structure as part of its molecular structure will be returned

For the Similarity search option, the user can also input the similarity (%) value.

The component has a visualisation option in which the search results can be presented as cards, with hyperlinks to the ChEMBL website if the user wants to get more details about a particular compound.

Input ports

1. Type: Table
   Molecules to search
   A table with molecules to be searched in the ChEMBL database. It requires either a table with chemical structures in the SDF/MOL, SMILES or the RDKit Mol format.

Output ports

1. Type: Table
   Search results
   The result structures found in the ChEMBL database with their respective ChEMBLID numbers which can be used for further searches. For the similarity search, the table will also return the actual similarity between the structure submitted and the search result.
2. Type: Table
   Failed queries
   Table with the molecules not present in the ChEMBL database given the search parameters.

External resources

• ChEMBL REST API guide