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Drug Re-Purposing Workflow

Created: 2011-03-25 20:06:13      Last updated: 2011-04-01 12:40:56

The drug repurposing workflow system screens at least 20 bacterial proteomes against this set of proteins that are already being treated against using established drugs. By screening the bacterial proteomes it will be possible to find proteins of highly similar structure to those that are existing drug protein targets and so this will infer that it is highly likely that the drugs can be used as antimicrobials against these proteins of highly similar structure. Proteomes that will be screened belong to Gram positive bacteria, with special focus on Staphylococcus aureus. We look at a variety of species and strains as the company advised. A mixture of screening targets could potentially identify targets for broad-spectrum antimicrobial development. The drug repurposing workflow shows where in the KEGG pathways the proteins are active and therefore where the action of the drug will be in the biochemical pathways of the bacteria. The workflow will update the Ondex database where new information on Gene Ontology annotations, functional annotation and literature references are available. All information about each unique protein is made available in an HTML document.


Comparison of the genome of Bacillus anthracis to closely related strains will allow the discovery of proteins which may be involved in pathogenicity. Based on the biochemical pathways where the protein interacts, vaccines can be designed for these unique proteins. By gaining insight into the biochemical pathways that the unique proteins are involved in, the proteins can also be assessed for potential quality as vaccines. The key components of the vaccine finding system are the following:

The vaccine finding system reads in at least two annotated whole genome sequences in EMBL or GenBank format; the source (non-pathogen) and the target (Bacillus anthracis). At this point, the workflow runs a BlastP search to compare the two strains of bacteria. Assessment of the evolutionary relationship between the two genomes ascertains whether they are closely related enough to derive meaningful comparisons. The vaccine finding system then parses the proteins from the data set that are only coded for in the target genome Bacillus anthracis, giving a new data set of unique proteins which can then be assessed in the KEGG PATHWAY database. The position of the unique proteins in the pathways will give a good indication of the enzymatic role of the proteins in Bacillus anthracis. The vaccine finding system then records its findings in an HTML file, as well as additional information such as annotations from Gene Ontology, functional annotations and literature references.

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Workflow Vaccine Targets Workflow (3)

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Comparison of the genome of Bacillus anthracis to closely related strains will allow the discovery of proteins which may be involved in pathogenicity. Based on the biochemical pathways where the protein interacts, vaccines can be designed for these unique proteins. By gaining insight into the biochemical pathways that the unique proteins are involved in, the proteins can also be assessed for potential quality as vaccines. The key components of the vaccine finding system are the following: T...

Created: 2011-03-30 | Last updated: 2011-04-01

Credits: User Morgan Taschuk Network-member A Team

Workflow KEGG Pathways and Additional Information f... (2)

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Takes in a tab-delimited BLAST file and finds additional information about the target proteins from KEGG, Gene Ontology, Interpro and PubMed.

Created: 2011-03-29 | Last updated: 2011-03-30

Credits: User Morgan Taschuk

Attributions: Workflow extract_uniprot_embl_gi.xml