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usecase1csh [2013/12/02 22:26] – link to 1-click scaffold hop's page sanmarkusecase1csh [2013/12/02 22:28] (current) – use order list sanmark
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 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://mcule.com/apps/1-click-scaffold-hop/|LEAD OPTIMIZATION / 1-CLICK SCAFFOLD HOP]]** +  - 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 
-2. 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"** 
-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) +  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. 
-4. Click on **"SCAFFOLD HOP"** +  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. 
-5. After the calculation finishes you can find a number of diverse scaffolds that have similar pharmacophore properties as your query +  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
- +
-6. Click on **"VISUALIZE SIMILARITY"** to understand why the two compounds are similar. Corresponding parts are marked with different colors. +
- +
-7. Remember that all displayed hits are purchasable. To order any of them, click on the orange **"QUOTE"** buttons. +
- +
-8. 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. +
- +
-9. 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 >>]]__** **__[[usecases|Go back to use cases >>]]__**
  
usecase1csh.txt · Last modified: 2013/12/02 22:28 by sanmark