Compound search

Compound searching

You can search for data on compounds of interest by drawing a molecular structure or substructure, or by inputting keywords, compound IDs or SMILES. The results will list all molecules containing that substructure or molecules similar to the input structure. You can then identify molecules with interesting properties (such as their target interactions, selectivity, ADMET) and  download the data for further analysis. 

Figure 14 Compound searching.

Drawing a substructure

If you draw a structure, you can search by either using it as substructure or as a similarity search from 70%-100%. The SMILES will look for an exact match, but the keywords will match across multiple fields, including compound name, compound key and synonyms (Figure 14).

Compound results

When you have your list of results from your compound search, you can either:

  • download all of the structures as an SDFile (structure data file);
  • display or filter all of the bioactivities related to those compounds;
  • download a tab delimited file of the data.

Alternatively, you can access more information about a specific compound by clicking on the relevant hyperlink (Figure 15).

Figure 15 Compound results.

Compound report card

The compound report card contains information about the specific compound. This information includes, but is not limited to, synonyms, trade names, compound representations, salt forms, bioactivities and external links to other databases, such as PubChem (Figure 16).

Figure 16 Compound report card.