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ChemSpider -Connecting and Curating Online Chemistry Resources

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US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

This is a presentation given at the European Informatics Institute (EBI), in Cambridge on December 1st 2010. This was at an EMBL-EBI Industry Program Workshop regarding "Chemical Structure Resources". This is where I unveiled details regarding the intra/inter-validation studies validating drug structures on multiple public domain chemistry databases. I also unveiled early results regarding the SurveyMonkey study of "trust" that the community has about public domain chemistry resources

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ChemSpider -Connecting and Curating Online Chemistry Resources Antony Williams EBI, November 30 th 2010
Chemistry on the Internet ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
www.chemspider.com
Search for a Chemical
Available Information… ,[object Object]
We Have Delivered the Vision ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
How Did We Build It? ,[object Object],[object Object],[object Object],[object Object],[object Object]
Inherited Errors ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
What is the Structure of Vitamin K?
MeSH ,[object Object]
What is the Structure of Vitamin K1?
What is the Structure of Vitamin K1?
CAS’s Common Chemistry
Wikipedia
 
 
ChEBI – Manual Curation
 
 
PubChem
 
[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Public Domain Chemistry Databases ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
 
Vytorin: Ezetimibe/Simvastatin
Vytorin: Ezetimibe/Simvastatin
Vytorin: Ezetimibe/Simvastatin
Vytorin: Ezetimibe/Simvastatin
Vytorin: Ezetimibe/Simvastatin
Symbicort: Budesonide + Formoterol
Symbicort: Budesonide + Formoterol ChemIDPlus Wikipedia
DrugBank: Search Symbicort…
Symbicort: Budesonide + Formoterol ,[object Object],[object Object],[object Object],[object Object]
Taxol: Paclitaxel 44 structures
Taxol: Paclitaxel Bioassay Data
Taxol: Paclitaxel Bioassay Data ,[object Object]
Data on the Web – Good or Bad?? Taken from: Rafael Sidis’ Blog
Data on the Registry
Data on the Registry
Data on the Registry
How are data handled in Pharma? ,[object Object],[object Object],[object Object],[object Object],[object Object]
EPA’s DailyMed
EPA’s DailyMed
EPA’s DailyMed
[object Object]
 
Drug Name Generic Name ChEBI ChemSpider CAS Com. Chem ChemIDPlus DailyMed DrugBank PubChem Wikipedia Spiriva Tiotropium Bromide No Hits  No Hits    4/0  Depakote Valproate semisodium        No Structure Basen Voglibose   No Hits  No Hits  2/1  Symbicort 1) Budesonide       8/1  Symbicort 2) Formoterol WRONG  No Hits    6/1  Vytorin 1) Ezetimibe   No Hits      Vytorin 2) Simvastatin       2/1  Taxol Paclitaxel       44/1  Thalidomid Thalidomide No Hits        Zocor Simvastatin       2/1  Crestor Rosuvastatin   No Hits    2/1 
Why Curated Dictionaries Matter
Success Depends on Dictionaries
Online Curation ,[object Object],[object Object],[object Object]
Crowdsourcing Works ,[object Object],[object Object],[object Object],[object Object]
Crowdsourcing Works ,[object Object],[object Object],[object Object],[object Object],[object Object]
Collaborative Data Curation ,[object Object],[object Object],[object Object],[object Object]
ChemSpider ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Thank you Email: williamsa@rsc.org Twitter: ChemConnector Blog: www.chemspider.com/blog Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams

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