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Navigating an Internet of Chemistry via ChemSpider

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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 I gave via the BigBlueButton system to students and faculty at the University of Arkansas, Little Rock, regarding searching the internet for Chemistry.

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Navigating an Internet of Chemistry via ChemSpider Antony Williams University of Arkansas, Little Rock, October 2011 UALR Chemistry Seminar Guest Lecture
Overview ,[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]
Representative Flavors of Chemistry
Molfiles ,[object Object],[object Object],[object Object],[object Object],[object Object]
Molfiles ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
SMILES ( http://en.wikipedia.org/wiki/SMILES ) ,[object Object],[object Object],[object Object],[object Object]
Stereo
Tautomeric forms
Vendor-dependent SMILES ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
The InChI Identifier
InChI ,[object Object],[object Object],[object Object]
Multiple Layers
Tautomers – “Mobile H Perception”
Stereo
Checking for Stereochemistry
Checking for Stereochemistry Use your drawing package!
Checking for Stereochemistry
Checking for Stereochemistry
Checking for Stereochemistry
Databases and Standardization
Databases and Standardization
InChIStrings Hash to InChIKeys
Vancomycin
Vancomycin Search Molecular SKELETON Search Full Molecule
Searching Chemistry on the Internet ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Searching Chemistry on the Internet ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
www.chemspider.com
I want to know about “Vincristine”
Vincristine: Identifiers and Properties
Vincristine: Identifiers and Properties
Vincristine: Vendors and Sources
Vincristine: Patents
Vincristine: Articles
Vancomycin Search Molecular SKELETON Search Full Molecule
Full Skeleton Search: 104 Hits
Full Molecule Search: 4 Hits
Quality on the Internet ,[object Object]
What’s said on the web is true…
What’s said on the web is true…
What’s said on the web is true… ,[object Object],[object Object]
Contributing Chemistry to the Web ,[object Object]
Contributing Chemistry to the Web ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Contributing Chemistry to the Web ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Contributing Chemistry to the Web ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Contributing Chemistry to the Web ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Spectra
ChemSpider SyntheticPages
Submission Process ,[object Object],[object Object],[object Object],[object Object],[object Object]
Conclusion ,[object Object],[object Object],[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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Navigating an Internet of Chemistry via ChemSpider