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ordancatmultimoresearch [2013/10/10 17:44]
flack
ordancatmultimoresearch [2013/12/04 21:27] (current)
sanmark use ordered list
Line 3: Line 3:
 If your hits are from fairly different scaffolds, it might make more sense to run separate similarity searches on each of them, merge the results into a single compound collection, and request a quote for the merged collection. If your hits are from fairly different scaffolds, it might make more sense to run separate similarity searches on each of them, merge the results into a single compound collection, and request a quote for the merged collection.
  
-1. Go to **[[https://​mcule.com/​search/​|"​FIND CHEMICALS / SINGLE QUERY"​]]** +  - Go to **[[https://​mcule.com/​search/​|"​FIND CHEMICALS / SINGLE QUERY"​]]** 
- +  ​- ​Specify your first query (either by drawing or by providing a chemical identifier such as mcule ID, SMILES, InChI or InChIKey) 
-2. Specify your first query (either by drawing or by providing a chemical identifier such as mcule ID, SMILES, InChI or InChIKey) +  ​- ​If you want to keep a particular substructure in all resulting analogs, modify your query accordingly (delete unnecessary parts) and select **"​Substructure"​** search type. Note: you can block substituents at particular positions of the molecule by placing explicit hydrogen atoms. 
- +  ​- ​If you simply want the overall most similar analogs of your compound, select **"​Similarity"​** search type 
-3. If you want to keep a particular substructure in all resulting analogs, modify your query accordingly (delete unnecessary parts) and select **"​Substructure"​** search type. Note: you can block substituents at particular positions of the molecule by placing explicit hydrogen atoms. +  ​- ​Click on **"​SEARCH"​** 
- +  ​- ​Repeat steps 1-5 for all your hits 
-4. If you simply want the overall most similar analogs of your compound, select **"​Similarity"​** search type +  ​- ​Go to **[[https://​mcule.com/​collection/​|"​COLLECTIONS"​]]** 
- +  ​- ​You can select your most recent collections (results of your analog searches) and click on **"​MERGE"​** to merge them into a single collection 
-5. Click on **"​SEARCH"​** +  ​- ​Alternatively,​ you can open your most recent collections one by one, select the most interesting compounds and click on the **"ADD TO"** button to add them to a new or an already existing collection 
- +  ​- ​Go to the final collection that contains the selected analogs you would like to order and click on the orange **"​QUOTE"​** button in the top right corner 
-6. Repeat steps 1-5 for all your hits +  ​- ​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)
-7. Go to **[[https://​mcule.com/​collection/​|"​COLLECTIONS"​]]** +
- +
-8. You can select your most recent collections (results of your analog searches) and click on **"​MERGE"​** to merge them into a single collection +
- +
-9. Alternatively,​ you can open your most recent collections one by one, select the most interesting compounds and click on the **"ADD TO"** button to add them to a new or an already existing collection +
- +
-10. Go to the final collection that contains the selected analogs you would like to order and click on the orange **"​QUOTE"​** button in the top right corner +
- +
-11. Fill out the quote form +
- +
-12. 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 >>​]]__**
  
ordancatmultimoresearch.txt · Last modified: 2013/12/04 21:27 by sanmark