Changes between Version 16 and Version 17 of WikiStart


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Timestamp:
11/19/13 13:26:21 (9 years ago)
Author:
thomas
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  • WikiStart

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    33= Welcome to the !ChemoTyper = 
     4== The !ChemoTyper application == 
     5The !ChemoTyper application is a tool that allows for searching and highlighting chemical chemotypes (chemical substructures or subgraphs) in datasets of molecules. Typical applications are as following: 
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    5 == The !ChemoTyper application == 
    6  
    7 The !ChemoTyper application is a tool that allows for searching and highlighting chemical chemotypes (chemical substructures or subgraphs) in datasets of molecules. Typical applications are as following. 
    8  
    9  * Searching for structural alerts for toxicity in chemical structure files 
    10  * Filtering of chemical structures according to chemotypes 
    11  * Visualization and inspection of chemotypes 
    12  * Grouping of chemicals according to chemotypes, and 
    13  * Fingerprinting of chemical structure sets against chemotypes 
     7 * searching for structural alerts for toxicity in chemical structure files 
     8 * filtering of chemical structures according to chemotypes 
     9 * visualization and inspection of chemotypes 
     10 * grouping of chemicals according to chemotypes, and 
     11 * fingerprinting of chemical structure sets against chemotypes 
    1412 
    1513!ChemoTyper includes !ToxPrint. !ToxPrint is a public set of chemotypes developed by Altamira LLC for FDA CFSAN’s CERES project. The !ToxPrint contains three basic subsets: generic structural fragments, Ashby-Tennant genotoxic carcinogen rules (1989), cancer TTC categories (Kroes et. al. 2004). 
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    1714 
    1815{{{ 
     
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    2421}}} 
    25  
    2622{{{ 
    2723#!access 
     
    3026Please [[/login]] if you have already an account or [[/register]]. 
    3127}}} 
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    33  
    3428== The CSRML Reference Implementation == 
    3529The Chemical Subgraphs & Reactions Mark-up Language – CSRML – is a chemical XML language seen as a universal media describing the chemical (sub)structures and its query attributes, as well as the reactions and the transformations' rules. The CSRML standard is targeted to: 
     
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    5650}}} 
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    5851{{{ 
    5952#!access 
     
    6255Please [[/login]] if you have already an account or [[/register]]. 
    6356}}} 
    64  
    6557== Acknowledgement == 
    6658The !ChemoTyper application was developed under a contract from the U.S. FDA, Center for Food Safety and Applied Nutrition (CFSAN), Office of Food Additive Safety. The XML-based substructure (or chemotype) definition language CSRML was co-developed in collaboration with Altamira LLC. 

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