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.
- Specify your queries in SMILES, mcule ID, InChI or SDF formats (use the tabs on the left to “Paste text” or “Upload file”)
- 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.
- Under “Advanced options” you can also set the “Descriptor” used for the similarity search (OpenBabel Linear Fingerprint, OpenBabel MACCS Keys, Indigo Similarity Fingerprint)
- Click on “SEARCH”
- After the search was finished and the most similar compounds were displayed, click on the orange “QUOTE” button in the top right corner
- Fill out the quote form
- 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)
ordancatmulti1search.txt · Last modified: 2013/12/04 20:26 by sanmark