usecase1csh
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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.
- Depending on your 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 HERE. If you run out of storage, check the Price Plans to upgrade.
- 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
usecase1csh.1386023300.txt.gz · Last modified: 2013/12/02 22:28 by sanmark