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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 compounds that might be structurally different but share pharmacophore properties with those of the query.

  1. Depending on your Price plan, you can choose from input collections with different sizes
  2. 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. Click on “SCAFFOLD HOP”
  4. After the calculation finishes you can find a number of diverse scaffolds that have similar pharmacophore properties as your query
  5. Click on “VISUALIZE SIMILARITY” to understand why the two compounds are similar. Corresponding parts are marked with different colors.
  6. Remember that all displayed hits are purchasable. To order any of them, click on the orange “QUOTE” buttons.
  7. You can check your previous 1-Click Scaffold Hop results and queries HERE. If you run out of storage, check the Price Plans to upgrade.
  8. You can use the other Lead Optimization tools, such as 1-Click Docking, Property Calculator and Toxicity Checker to further characterize the newly identified scaffolds

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usecase1csh.txt · Last modified: 2013/12/02 22:28 by sanmark