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ChemSpider – A Combination Platform of Free Chemistry Database, Free Prediction Engines
and Crowdsourcing Environment
Antony Williams
University of Oregon, April 24th 2013
ChemSpider….
How many of you use ChemSpider already? ChemSpider…
• Over 28 million compounds• Linked to 400 data sources• Linked to patents, publications, data, spectra…• You’ll hear more….
An Overview• How many of you are frequent users?• How many of you are total novices?• How many of you are librarians? Chemists?
Cheminformaticians?• What works well for you?• What doesn’t work well for you?• Your meeting. It will meander off target
according to your needs
A Question : What’s your interest in Public Compound DBs?
• What public compound databases do you use?• What are you looking to find?• What proprietary databases do you presently use?• What do you trust?• Why are for-fee databases not enough?• What issues do you have with free chemistry
databases/resources online?• What would the ideal solution provide????
I want to know about “Vincristine”
Vincristine: Identifiers and Properties
Vincristine: Vendors and Sources
Vincristine: Patents
Vincristine: Articles
CURATION Search “Vitamin H”
“Curate” Identifiers
“Curate” Identifiers
“Curate” Identifiers
The InChI Identifier
Multiple Layers
InChIStrings Hash to InChIKeys
Vancomycin – Search the Internet
Vancomycin
Search Molecular SKELETON
Search Full Molecule
ChemSpider Interface
ChemSpider SyntheticPages
• ChemSpider SyntheticPages• An online resource for synthetic procedures from
users. A community sourced database• Public peer-review and feedback for synthetic
procedures • New articles every week being deposited
ChemSpider SyntheticPages
ChemSpider Everywhere : Embed
ChemSpider Everywhere: Wikibox
ChemSpider Everywhere: Spectral Game
ChemSpider Mobile
Where to for ChemSpider? • More databases coming online monthly – we
add data daily! Looking for new collections• ChemSpider is limited to “defined chemicals”. No
support for: Polymers, Minerals, Markush structures
Thank you
Email: [email protected] Twitter: @ChemConnectorPersonal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams
