1clickscaffoldhop
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- | ====== 1-CLICK SCAFFOLD HOP ====== | ||
- | === Identify completely new active scaffolds and leads with a single click! === | ||
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- | **[[http:// | ||
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- | {{: | ||
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- | Scaffold hopping: identifying novel and diverse scaffolds starting from a single reference ligand | ||
- | [[https:// | ||
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- | ====== When to use ====== | ||
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- | Hit identification: | ||
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- | Lead optimization: | ||
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- | ====== How to use ====== | ||
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- | Draw a known active ligand and jump to a new active scaffold by clicking on Scaffold Hop! To understand why the two molecules are similar click on “Visualize similarity” when browsing the results. To purchase any of the hits click on the orange **" | ||
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- | ====== Results ====== | ||
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- | {{: | ||
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- | ====== Protocol ====== | ||
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- | === FTrees === | ||
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- | [[https:// | ||
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- | In [[https:// | ||
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- | === Database === | ||
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- | [[https:// | ||
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- | == Input: == | ||
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- | [[purchasable|Purchasable compounds collection]] | ||
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- | == Workflow: == | ||
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- | - [[basicpropertyfilter|Basic property filter]] | ||
- | * Components | ||
- | * Heavy atoms Min: 10 | ||
- | * RO5 violations | ||
- | * Mass Min: 200 | ||
- | * Rotatable bonds Max: 8 | ||
- | * Rings Min: 1 | ||
- | * N/O atoms Min: 1 | ||
- | - [[reos|REOS]] | ||
- | - [[sampler|Sampler]] | ||
- | * Output: 500,000 compounds (randomized) | ||
- | - [[diversitysel|Diversity selection]] | ||
- | * Similarity threshold: 1.0 | ||
- | * Max number of most diverse molecules: 10,000 |
1clickscaffoldhop.1386027550.txt.gz · Last modified: 2013/12/02 23:39 by sanmark