ordancat
Differences
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ordancat [2013/10/09 08:23] – rkiss | ordancat [2013/10/09 08:25] – rkiss | ||
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**__[[ordancatsinglediv|Search for more diverse analogs of a single hit >> | **__[[ordancatsinglediv|Search for more diverse analogs of a single hit >> | ||
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- | == C) Search analogs for multiple hits (one hit at a time) == | + | |
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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. | + | |
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- | 1. Go to **[[http:// | + | |
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- | 2. Specify your first query (either by drawing or by providing a chemical identifier such as mcule ID, SMILES, InChI or InChIKey) | + | |
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- | 3. If you want to keep a particular substructure in all resulting analogs, modify your query accordingly (delete unnecessary parts) and select **" | + | |
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- | 4. If you simply want the overall most similar analogs of your compound, select **" | + | |
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- | 5. Click on **" | + | |
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- | 6. Repeat steps 1-5 for all your hits | + | |
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- | 7. Go to **[[http:// | + | |
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- | 8. You can select your most recent collections (results of your analog searches) and click on **" | + | |
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- | 9. Alternatively, | + | |
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- | 10. Go to the final collection that contains the selected analogs you would like to order and click on the orange **" | + | |
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- | 11. Fill out the quote form | + | |
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- | 12. Click on either **" | + | |
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- | **__[[usecases|Go back to use cases >> | + | |
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- | == D) Search for more diverse analogs of a single hit == | + | |
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- | If you are looking for compounds with similar pharmacophore properties but more structural diversity you can use **[[http:// | + | |
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- | 1. Go to **[[http:// | + | |
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- | 2. Depending on your **[[http:// | + | |
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- | 3. Specify your query (either by drawing or by providing a chemical identifier such as mcule ID, SMILES, InChI or InChIKey) | + | |
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- | 4. Click on **" | + | |
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- | 5. After the results are displayed you can visualize the similarity between the query and each identified analog by clicking on the **" | + | |
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- | 6. To request a quote for any particular analog, you can click on the orange **" | + | |
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- | 7. Fill out the quote form | + | |
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- | 8. Click on either **" | + | |
**__[[usecases|Go back to use cases >> | **__[[usecases|Go back to use cases >> | ||
ordancat.txt · Last modified: 2014/01/01 15:52 by flack