usecase1csh
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- | ====== Generate new ideas and eliminate problematic parts by 1-Click Scaffold Hop ====== | ||
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- | 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. [[1clickscaffoldhop|1-Click Scaffold Hop]] is searching different subsets of **[[purchasable|Purchasable compounds]]** | ||
- | that might be structurally different but share pharmacophore properties with those of the query. | ||
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- | - Go to **[[https:// | ||
- | - Depending on your **[[https:// | ||
- | - Specify your existing hit / lead / reference ligand (either by drawing or by providing a chemical identifier such as mcule ID, SMILES, InChI or InChIKey) | ||
- | - Click on **" | ||
- | - After the calculation finishes you can find a number of diverse scaffolds that have similar pharmacophore properties as your query | ||
- | - Click on **" | ||
- | - Remember that all displayed hits are purchasable. To order any of them, click on the orange **" | ||
- | - You can check your previous 1-Click Scaffold Hop results and queries **[[https:// | ||
- | - You can use the other Lead Optimization tools, such as **[[https:// | ||
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- | **__[[usecases|Go back to use cases >> | ||