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--- usecase1csh [2013/10/10 16:09] – flack
+++ usecase1csh [2024/04/09 08:36] (current) – removed rkiss
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-====== 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]]**
-that might be structurally different but share pharmacophore properties with those of the query.
-. Go to **[[https://mcule.com/apps/1-click-scaffold-hop/|LEAD OPTIMIZATION / 1-CLICK SCAFFOLD HOP]]**
-. Depending on your **[[https://mcule.com/pricing/|Price plan]]**, you can choose from input collections with different sizes
-. 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 **"SCAFFOLD HOP"**
-. After the calculation finishes you can find a number of diverse scaffolds that have similar pharmacophore properties as your query
-. Click on **"VISUALIZE SIMILARITY"** to understand why the two compounds are similar. Corresponding parts are marked with different colors.
-. Remember that all displayed hits are purchasable. To order any of them, click on the orange **"QUOTE"** buttons.
-. You can check your previous 1-Click Scaffold Hop results and queries **[[https://mcule.com/apps/1-click-scaffold-hop/history/|HERE]]**. If you run out of storage, check the **[[https://mcule.com/pricing/|Price Plans]]** to upgrade.
-. You can use the other Lead Optimization tools, such as **[[https://mcule.com/apps/1-click-docking/|1-Click Docking]]**, **[[https://mcule.com/apps/property-calculator/|Property Calculator]]** and **[[https://mcule.com/apps/toxicity-checker/|Toxicity Checker]]** to further characterize the newly identified scaffolds
-**__[[usecases|Go back to use cases >>]]__**