Open PHACTS: meaningful linking of preclinical drug discovery knowledge
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Transcript of Open PHACTS: meaningful linking of preclinical drug discovery knowledge
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Open PHACTS: meaningful linking of preclinical drug discovery knowledge
http://www.openphacts.org/
ACS 2013, New Orleans
Acknowledgements: Contains contributions from across the Open PHACTS partners.
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#1 Introduction"To reduce the barriers to drug discovery in industry, academia and for small businesses, the Open PHACTS consortium is building an Open Pharmacological Space (OPS). This will be a freely available platform, integrating pharmacological data from a variety of information resources and providing tools and services to question this integrated data to support pharmacological research."
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#1.1 Scientific questions
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Example scientific questions
1. All oxido,reductase inhibitors active < 100 nM in both human and mouse.
2. Given a target find me all actives against that target. Find/predict polypharmacology of actives. Determine ADMET profile of actives.
3. Retrieve all experimental and clinical data for a given list of compounds defined by their chemical structure (with options to match stereochemistry or not).
4. Identify all known protein-protein interaction inhibitors.
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#1.2 Architecture
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Architecture: zooming in
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Linking Data
http://www.openphacts.org/specs/datadesc/
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Linking data: statistics
Ack: Alasdair, Christian (Manchester)
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Units
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WikiPathways
Pico, AR et al. PLoS biology 6.7 (2008): e184.
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#1.3 Linked Data API
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Example LDA call
REST-based
http://ops2.example.org/compound?uri=http%3A%2F%2Fwww.conceptwiki.org%2Fconcept%2F38932552-111f-4a4e-a46a-4ed1d7bdf9d5
... calls SPARQL
?ops_item skos:exactMatch ?cw_uri .?cw_uri skos:prefLabel ?compound_name ;
void:inDataset <http://www.conceptwiki.org> .?ops_item skos:exactMatch ?cs_uri .?cs_uri chemspider:smiles ?smiles ;
chemspider:inchi ?inchi ;chemspider:inchikey ?inchiKey ;ops:logp ?alogp ;ops:hba ?hba ;ops:hbd ?hbd ;ops:ro5_violations ?num_ro5_violations ;ops:psa ?psa;void:inDataset
<http://www.chemspider.com> .?ops_item skos:exactMatch ?equiv_compound . ?equiv_compound ?bNode1 ?molformula ;
?bNode2 ?molweight ;?bNode3 ?mw_freebase ;?bNode4 ?rtb ;void:inDataset
<http://data.kasabi.com/dataset/chembl-rdf>.?ops_item skos:exactMatch ?db_uri .
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Open PHACTS timeline
• Explorer went open early 2013
• LDA goes open in 2013
• Open PHACTS (1) ends in 2014
Specifications (CC-BY-SA)
http://www.openphacts.org/specs/
Source code at (various Open licenses)
http://github.com/openphacts/
Data (mixed/open)
various locations
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Conclusion & Thanx
● Joined effort of many partners
– I only have a small (1 FTE) role in this● Several partners around here at ACS
– Let me know if you like to meet any of them
● Details– http://www.openphacts.org/
– http://explorer.openphacts.org/
– Posters: http://www.openphacts.org/docs/173-posters
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Associate Partner Program
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Workshop in 2013