ordancat
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====== Order analogs from catalogs (hit expansion) ====== | ====== Order analogs from catalogs (hit expansion) ====== | ||
- | [[http:// | + | [[http:// |
- | **__[[ordancatsingle|Search close analogs for a single hit >>]]__** | + | **[[ordancatsingle|Search close analogs for a single hit »]]** |
- | **__[[ordancatmulti1search|Search analogs for multiple hits by a single search | + | **[[ordancatmulti1search|Search analogs for multiple hits by a single search |
- | **__[[ordancatmultimoresearch|Search analogs for multiple hits (one hit at a time) >>]]__** | + | **[[ordancatmultimoresearch|Search analogs for multiple hits (one hit at a time) »]]** |
- | **__[[ordancatsinglediv|Search for more diverse analogs of a single hit >>]]__** | + | **[[ordancatsinglediv|Search for more diverse analogs of a single hit »]]** |
+ | -- | ||
- | == B) Search analogs for multiple hits by a single search == | + | **[[usecases|Go back to use cases »]]** |
- | + | ||
- | 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 **[[http:// | + | |
- | + | ||
- | 2. Specify your queries in SMILES, mcule ID, InChI or SDF formats (use the tabs on the left to **" | + | |
- | + | ||
- | 3. You can set the similarity **" | + | |
- | + | ||
- | 4. Under **" | + | |
- | + | ||
- | 5. Click on **" | + | |
- | + | ||
- | 6. After the search was finished and the most similar compounds were displayed, click on the orange **" | + | |
- | + | ||
- | 7. Fill out the quote form | + | |
- | + | ||
- | 8. Click on either **" | + | |
- | + | ||
- | **__[[usecases|Go back to use cases >> | + | |
- | + | ||
- | == C) Search analogs for multiple hits (one hit at a time) == | + | |
- | + | ||
- | 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 **[[http:// | + | |
- | + | ||
- | 2. Specify your first query (either by drawing or by providing a chemical identifier such as mcule ID, SMILES, InChI or InChIKey) | + | |
- | + | ||
- | 3. If you want to keep a particular substructure in all resulting analogs, modify your query accordingly (delete unnecessary parts) and select **" | + | |
- | + | ||
- | 4. If you simply want the overall most similar analogs of your compound, select **" | + | |
- | + | ||
- | 5. Click on **" | + | |
- | + | ||
- | 6. Repeat steps 1-5 for all your hits | + | |
- | + | ||
- | 7. Go to **[[http:// | + | |
- | + | ||
- | 8. You can select your most recent collections (results of your analog searches) and click on **" | + | |
- | + | ||
- | 9. Alternatively, | + | |
- | + | ||
- | 10. Go to the final collection that contains the selected analogs you would like to order and click on the orange **" | + | |
- | + | ||
- | 11. Fill out the quote form | + | |
- | + | ||
- | 12. Click on either **" | + | |
- | + | ||
- | **__[[usecases|Go back to use cases >> | + | |
- | + | ||
- | == D) Search for more diverse analogs of a single hit == | + | |
- | + | ||
- | If you are looking for compounds with similar pharmacophore properties but more structural diversity you can use **[[http:// | + | |
- | + | ||
- | 1. Go to **[[http:// | + | |
- | + | ||
- | 2. Depending on your **[[http:// | + | |
- | + | ||
- | 3. Specify your query (either by drawing or by providing a chemical identifier such as mcule ID, SMILES, InChI or InChIKey) | + | |
- | + | ||
- | 4. Click on **" | + | |
- | + | ||
- | 5. After the results are displayed you can visualize the similarity between the query and each identified analog by clicking on the **" | + | |
- | + | ||
- | 6. To request a quote for any particular analog, you can click on the orange **" | + | |
- | + | ||
- | 7. Fill out the quote form | + | |
- | + | ||
- | 8. Click on either **" | + | |
- | + | ||
- | **__[[usecases|Go back to use cases >>]]__** | + | |
ordancat.1381306951.txt.gz · Last modified: 2013/10/09 08:22 by rkiss