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ordancatmultimoresearch
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ordancatmultimoresearch [2013/10/10 17:44] flack |
ordancatmultimoresearch [2013/12/04 21:27] (current) sanmark use ordered list |
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| 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
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