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ordancatmulti1search [2013/10/10 17:44]
flack
ordancatmulti1search [2013/12/04 21:26]
sanmark use ordered list
Line 3: Line 3:
 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 21:26 by sanmark