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ChemSpider – A Platform to Gather, Host and Integrate Structure Based Data Across the Web
Declaration ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
A Pragmatic Vision in 2006 ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Three Years of Experience ,[object Object],[object Object],[object Object],[object Object],[object Object]
Where is chemistry online? ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
What is the Structure of Vitamin K?
MeSH – Medical Subject Headings ,[object Object]
What is the Structure of Vitamin K1?
What is the Structure of Vitamin K1?
Chemical Abstracts “Common Chemistry” Database
Wikipedia
 
  Incorrect Structures
Wow!
Lack of Stereochemistry
Does stereochemistry matter? ,[object Object]
 
 
Comparative Toxigenomics Database
 
PubChem
 
[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
ChEBI – Manual Curation
 
 
What’s Methane?
What’s Methane?
What  ELSE  is Methane???
The EXPERTS must get it right?!
Wikipedia, C&E News, PubChem ,[object Object]
Online Datasets
Online Datasets
Online Datasets
Online Datasets
Online Datasets
Online Datasets
What Sources Do You Trust?
QSAR World
Online Datasets ,[object Object],[object Object],[object Object]
Online Datasets
Internet-Based Chemistry is a Mess ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
www.chemspider.com
We Answer Questions for  Chemists ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Search for a Chemical…by name
Available Information… ,[object Object]
Available Information….
Search for chemicals
ChemSpider Today ,[object Object],[object Object],[object Object],[object Object],[object Object]
Search “Vitamin H”
Search “Vitamin H”
“ Curate” Identifiers
“ Curate” Identifiers
“ Curate” Identifiers
“ Curate” Identifiers ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Crowdsourced “Annotations” ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Data Validation – ONE Cymarin Question Quality in Big Databases
Data Validation – Cortisol
Data Validation in Databases ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
First  request to Database Hosts! ,[object Object]
Second  request to Database Hosts! Show Comments
Linked Data on the Web Taken from: Rafael Sidis’ Blog
What is a compound?
The InChI Identifier
Linking and Modeling Bad Data ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Properties on the Database
Properties on the Database
Properties on the Database
Linked Out to Resources
Properties Linked Off the Database
[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],http://dx.doi.org/10.1007/s10822-007-9164-5   SimBioSys LASSO
SimBioSys LASSO
LASSO Linked Out
Present Activities ,[object Object],[object Object],[object Object]
ChemSpider Tomorrow ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Future Activities – Data Management
Future Activities – Data Management ,[object Object],[object Object],[object Object],[object Object],[object Object]
Access Data Through Web Services
Mobile Data Access
The Future of Linked Chemistry on the Internet? ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
ChemSpider & Toxicity Prediction ,[object Object],[object Object],[object Object],[object Object]
Community Contribution and Innovation ,[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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ChemSpider – A Platform to Gather, Host and Integrate Structure Based Data Across the Web