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usecase1csh [2013/10/10 16:09] – flack | usecase1csh [2013/12/02 22:28] – use order list sanmark | ||
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====== Generate new ideas and eliminate problematic parts by 1-Click Scaffold Hop ====== | ====== Generate new ideas and eliminate problematic parts by 1-Click Scaffold Hop ====== | ||
- | Scaffold hopping is about finding novel active ligands structurally different from a reference ligand (query). Scaffold hopping can be particularly useful during lead optimization to generate new ideas or to eliminate particular parts of your hit/lead to fix IP, toxicity, selectivity or pharmacokinetic issues. 1-Click Scaffold Hop is searching different subsets of **[[purchasable|Purchasable compounds]]** | + | Scaffold hopping is about finding novel active ligands structurally different from a reference ligand (query). Scaffold hopping can be particularly useful during lead optimization to generate new ideas or to eliminate particular parts of your hit/lead to fix IP, toxicity, selectivity or pharmacokinetic issues. |
that might be structurally different but share pharmacophore properties with those of the query. | that might be structurally different but share pharmacophore properties with those of the query. | ||
- | 1. Go to **[[https:// | + | - Go to **[[https:// |
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- | 2. Depending on your **[[https:// | + | |
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- | 3. Specify your existing hit / lead / reference ligand (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 calculation finishes you can find a number of diverse scaffolds that have similar pharmacophore properties as your query | + | |
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- | 6. Click on **" | + | |
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- | 7. Remember that all displayed hits are purchasable. To order any of them, click on the orange **" | + | |
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- | 8. You can check your previous 1-Click Scaffold Hop results and queries **[[https:// | + | |
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- | 9. You can use the other Lead Optimization tools, such as **[[https:// | + | |
**__[[usecases|Go back to use cases >> | **__[[usecases|Go back to use cases >> | ||