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| Jean-Claude Bradley; Philip Rosenthal; Rajarshi Guha; Khalid Mirza; Jiri Gut. |
| This talk was presented by Jean-Claude Bradley at the American Chemical Society meeting in Philadelphia on August 20, 2008. An introduction to Open Notebook Science is presented followed by an illustration of how ONS can be used in drug discovery. New data relating to the anti-malarial activity of Ugi products on 2 falcipain-2 docking sites is detailed. The docking calculations were provided by Rajarshi Guha and the enzyme and in vitro assays on Plasmodium falciparum were provided by Phil Rosenthal and Jiri Gut. Most of the syntheses were carried out by Khalid Mirza in the Bradley group.

Screencast available at:... |
| Tipo: Presentation |
Palavras-chave: Chemistry; Bioinformatics. |
| Ano: 2008 |
URL: http://precedings.nature.com/documents/2216/version/1 |
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| Rajarshi Guha; Julien Gobeill; Patrick Ruch. |
| OBJECTIVES: We report on a experiment to functionally annotate PubChem assays using the Gene Ontology Categorizer (GOCat). 

METHODS and MATERIALS: The assays are processed to filter out non functional information, then the textual content is sent to the categorizer, which provide a ranked list of GO descriptors based on a GOA-learned association model. 

RESULTS: The GO descriptors are regarded as irrelevant for only 18% of the assays. 

CONCLUSION: Semantic enrichment of PubChem assays with functional genomics categories seems effective at least to navigate PubChem assays. 

AVAILABILITIES: the database is hosted by the... |
| Tipo: Poster |
Palavras-chave: Chemistry; Genetics & Genomics; Bioinformatics. |
| Ano: 2009 |
URL: http://precedings.nature.com/documents/3176/version/1 |
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