User Tools

Site Tools


This is an old revision of the document!

Search analogs for multiple hits by a single search

If you have multiple hits containing common structural elements (e.g. multiple analogs of the same scaffold), it make sense to include all your hits in a single search as multiple queries.


2. Specify your queries in SMILES, mcule ID, InChI or SDF formats (use the tabs on the left to “Paste text” or “Upload file”)

3. You can set the similarity “Scoring method” under “Advanced options”: Best scoring method will pick the similarity score to the most similar query molecule. Average scoring method will calculate an average similarity score to all query molecules.

4. Under “Advanced options” you can also set the “Descriptor” used for the similarity search (OpenBabel Linear Fingerprint, OpenBabel MACCS Keys, Indigo Similarity Fingerprint)

5. Click on “SEARCH”

6. After the search was finished and the most similar compounds were displayed, click on the orange “QUOTE” button in the top right corner

7. Fill out the quote form

8. Click on either “INSTANT QUOTE” (quote will be generated on-the-fly - subscription required) or “NEXT-DAY QUOTE” (we will send you a quote by e-mail in 24-48 hours)

Go back to use cases >>

ordancatmulti1search.1381419850.txt.gz · Last modified: 2013/10/10 17:44 by flack