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ordancatmulti1search [2013/10/10 15:44] – flackordancatmulti1search [2013/12/04 20:26] (current) – use ordered list sanmark
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 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. 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.
  
-1. Go to **[[https://mcule.com/search/screen/?template=multiple-queries-similarity|"FIND CHEMICALS / MULTIPLE QUERY SIMILARITY"]]** +  - Go to **[[https://mcule.com/search/screen/?template=multiple-queries-similarity|"FIND CHEMICALS / MULTIPLE QUERY SIMILARITY"]]** 
- +  - Specify your queries in SMILES, mcule ID, InChI or SDF formats (use the tabs on the left to **"Paste text"** or **"Upload file"**) 
-2. 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**) 
-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. +  - 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 
-4. Under **"Advanced options"** you can also set the **"Descriptor"** used for the similarity search (**OpenBabel Linear Fingerprint**, **OpenBabel MACCS Keys**, **Indigo Similarity Fingerprint**) +  - Fill out the quote form 
- +  - Click on either **"INSTANT QUOTE"** (quote will be generated on-the-fly - **[[https://mcule.com/pricing/|subscription required]]**) or **"NEXT-DAY QUOTE"** (we will send you a quote by e-mail in 24-48 hours)
-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 - **[[https://mcule.com/pricing/|subscription required]]**) or **"NEXT-DAY QUOTE"** (we will send you a quote by e-mail in 24-48 hours)+
  
 **__[[usecases|Go back to use cases >>]]__** **__[[usecases|Go back to use cases >>]]__**
ordancatmulti1search.txt · Last modified: 2013/12/04 20:26 by sanmark