1clickscaffoldhop
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1clickscaffoldhop [2013/02/05 08:33] – rkiss | 1clickscaffoldhop [2013/12/02 23:38] – smaller screenshot sanmark | ||
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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! |
**[[http:// | **[[http:// | ||
- | {{: | + | {{: |
- | 1-Click Scaffold Hop is the simplest online solution for scaffold hopping. | ||
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 | ||
+ | [[https:// | ||
====== When to use ====== | ====== When to use ====== | ||
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Hit identification: | Hit identification: | ||
+ | |||
Lead optimization: | Lead optimization: | ||
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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. **[[http:// | + | 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 **" |
+ | |||
+ | ====== Results ====== | ||
+ | |||
+ | {{: | ||
+ | |||
+ | ====== Protocol ====== | ||
+ | |||
+ | === FTrees === | ||
+ | |||
+ | [[https:// | ||
+ | |||
+ | In [[https:// | ||
+ | |||
+ | === Database === | ||
+ | |||
+ | [[https:// | ||
+ | |||
+ | == Input: == | ||
+ | |||
+ | [[purchasable|Purchasable compounds collection]] | ||
+ | |||
+ | == Workflow: == | ||
- | Have a nice hopping! | + | - [[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 |