1clickscaffoldhop
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- | ====== 1-Click Scaffold Hop ====== | + | ====== 1-CLICK SCAFFOLD HOP ====== |
=== Identify completely new active scaffolds and leads with a single click! === | === Identify completely new active scaffolds and leads with a single click! === | ||
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**[[http:// | **[[http:// | ||
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Scaffold hopping: identifying novel and diverse scaffolds starting from a single reference ligand | Scaffold hopping: identifying novel and diverse scaffolds starting from a single reference ligand | ||
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====== Results ====== | ====== Results ====== | ||
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====== Protocol ====== | ====== Protocol ====== | ||
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== Workflow: == | == Workflow: == | ||
- | 1. [[mculepropertyfilter|mcule property filter]] | + | - [[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 | |
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- | | + | * Similarity threshold: 1.0 |
- | + | * Max number of most diverse molecules: 10,000 | |
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- | 2. [[reos|REOS]] | + | |
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- | 3. [[sampler|Sampler]] | + | |
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- | 4. [[diversitysel|Diversity selection]] | + | |
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1clickscaffoldhop.1381420469.txt.gz · Last modified: 2013/10/10 15:54 by flack