ChemSpider – A Combination Platform of Free Chemistry Database, Free Prediction Engines and...
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![Page 1: ChemSpider – A Combination Platform of Free Chemistry Database, Free Prediction Engines and Crowdsourcing Environment Antony Williams University of Oregon,](https://reader035.fdocuments.net/reader035/viewer/2022070410/56649ea35503460f94ba77ba/html5/thumbnails/1.jpg)
ChemSpider – A Combination Platform of Free Chemistry Database, Free Prediction Engines
and Crowdsourcing Environment
Antony Williams
University of Oregon, April 24th 2013
![Page 2: ChemSpider – A Combination Platform of Free Chemistry Database, Free Prediction Engines and Crowdsourcing Environment Antony Williams University of Oregon,](https://reader035.fdocuments.net/reader035/viewer/2022070410/56649ea35503460f94ba77ba/html5/thumbnails/2.jpg)
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….
![Page 3: ChemSpider – A Combination Platform of Free Chemistry Database, Free Prediction Engines and Crowdsourcing Environment Antony Williams University of Oregon,](https://reader035.fdocuments.net/reader035/viewer/2022070410/56649ea35503460f94ba77ba/html5/thumbnails/3.jpg)
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
![Page 4: ChemSpider – A Combination Platform of Free Chemistry Database, Free Prediction Engines and Crowdsourcing Environment Antony Williams University of Oregon,](https://reader035.fdocuments.net/reader035/viewer/2022070410/56649ea35503460f94ba77ba/html5/thumbnails/4.jpg)
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????
![Page 5: ChemSpider – A Combination Platform of Free Chemistry Database, Free Prediction Engines and Crowdsourcing Environment Antony Williams University of Oregon,](https://reader035.fdocuments.net/reader035/viewer/2022070410/56649ea35503460f94ba77ba/html5/thumbnails/5.jpg)
I want to know about “Vincristine”
![Page 6: ChemSpider – A Combination Platform of Free Chemistry Database, Free Prediction Engines and Crowdsourcing Environment Antony Williams University of Oregon,](https://reader035.fdocuments.net/reader035/viewer/2022070410/56649ea35503460f94ba77ba/html5/thumbnails/6.jpg)
Vincristine: Identifiers and Properties
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Vincristine: Vendors and Sources
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Vincristine: Patents
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Vincristine: Articles
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CURATION Search “Vitamin H”
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“Curate” Identifiers
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“Curate” Identifiers
![Page 13: ChemSpider – A Combination Platform of Free Chemistry Database, Free Prediction Engines and Crowdsourcing Environment Antony Williams University of Oregon,](https://reader035.fdocuments.net/reader035/viewer/2022070410/56649ea35503460f94ba77ba/html5/thumbnails/13.jpg)
“Curate” Identifiers
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The InChI Identifier
![Page 15: ChemSpider – A Combination Platform of Free Chemistry Database, Free Prediction Engines and Crowdsourcing Environment Antony Williams University of Oregon,](https://reader035.fdocuments.net/reader035/viewer/2022070410/56649ea35503460f94ba77ba/html5/thumbnails/15.jpg)
Multiple Layers
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InChIStrings Hash to InChIKeys
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Vancomycin – Search the Internet
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Vancomycin
Search Molecular SKELETON
Search Full Molecule
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ChemSpider Interface
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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
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ChemSpider SyntheticPages
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ChemSpider Everywhere : Embed
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ChemSpider Everywhere: Wikibox
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ChemSpider Everywhere: Spectral Game
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ChemSpider Mobile
![Page 27: ChemSpider – A Combination Platform of Free Chemistry Database, Free Prediction Engines and Crowdsourcing Environment Antony Williams University of Oregon,](https://reader035.fdocuments.net/reader035/viewer/2022070410/56649ea35503460f94ba77ba/html5/thumbnails/27.jpg)
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
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Thank you
Email: [email protected] Twitter: @ChemConnectorPersonal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams