- Timestamp:
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11/14/13 20:49:16 (9 years ago)
- Author:
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thomas
- Comment:
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v6
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v7
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1 | | = Welcome to ChemoTyper = |
| 1 | = Welcome to !ChemoTyper = |
2 | 2 | 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. |
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8 | 8 | * Fingerprinting of chemical structure sets against chemotypes |
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10 | | !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). |
| 10 | !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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12 | | ChemoTyper can be downloaded free-of-charge for public use. |
| 12 | !ChemoTyper can be downloaded free-of-charge for public use. |
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14 | | Link: Download ChemoTyper application (Windows XP/Vista/7) |
| 14 | Link: Download !ChemoTyper application (Windows XP/Vista/7) |
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16 | 16 | == CSRML Reference Library Implementation == |
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34 | 34 | == Acknowledgement == |
35 | | The 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. |
| 35 | The !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. |