¶ How to combine property and chemistry criteria
Use advanced search when one word isn't enough, for example to find kinase structures with a resolution better than 2 Å whose ligand contains a given scaffold.
- Click Advanced Search on the Home page or in the side menu.
- Under Properties, click Add property and choose a property, for example Protein Family. Enter the value and click the search (magnifier) icon. The row shows its number of results.
- Click Add property again and choose Resolution <. Enter
2 and click the search icon.
- Keep Match conditions on ALL, so that structures must match every property.
- Under Chemical search, click Add chemical structure. Paste a SMILES, or click Edit Structure to draw it.
- Set Search Method to Substructure Search and keep the operator on And. Click Search.
- Check Total results, then click Show results.
Result: the Search Results page lists the structures that match all the criteria.
- Exclude a scaffold: set the chemical row's operator to And Not.
- Match any of several properties: set Match conditions to ANY.
- Find similar ligands: choose Similarity Search and set the threshold with the slider.
- Start from a basic search: on the Search Results page, click Advanced Search. Your search is already the first property row.
- Total results is 0 after adding a chemical row: the row is empty or hasn't been run. Fill it in and click Search, or remove it.