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usecase1csh [2013/10/10 18:09]
flack
usecase1csh [2013/12/02 23:28]
sanmark use order list
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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. ​[[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. 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 23:28 by sanmark