usecase1csh
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usecase1csh [2013/10/09 08:35] – created rkiss | usecase1csh [2013/12/02 22:26] – link to 1-click scaffold hop's page 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 **[[http:// | + | 1. Go to **[[https:// |
- | 2. Depending on your **[[http:// | + | 2. Depending on your **[[https:// |
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) | 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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7. Remember that all displayed hits are purchasable. To order any of them, click on the orange **" | 7. Remember that all displayed hits are purchasable. To order any of them, click on the orange **" | ||
- | 8. You can check your previous 1-Click Scaffold Hop results and queries **[[http:// | + | 8. You can check your previous 1-Click Scaffold Hop results and queries **[[https:// |
- | 9. You can use the other Lead Optimization tools, such as **[[http:// | + | 9. You can use the other Lead Optimization tools, such as **[[https:// |
**__[[usecases|Go back to use cases >> | **__[[usecases|Go back to use cases >> | ||
usecase1csh.txt · Last modified: 2013/12/02 22:28 by sanmark