ChemSpider: A chemistry resource
May 10, 2015
ChemSpider: A chemistry resource
Community Contribution and Innovation
ChemSpider 2010 Bio-IT World Best Practices Award for contributions to community chemistry
ChemSpider Innovation Software Award at the iExpo/KM Forum, June 2010
ChemSpider names as winner for the 2010 ALPSP Award for Publishing Innovation, September 2010
ChemSpider has won several awards for innovation since its acquisition by the RSC
ChemSpider Agenda
What is ChemSpider? How to conduct a search What do you get?
Our Agenda is to look at the content of ChemSpider and how to approach searching
What is ChemSpider?
Building a Structure Centric Community for Chemists
A deposition and curation platform A publishing platform for the community Grows daily – more depositions, more links,
more data sources ChemSpider SyntheticPages
• An online database of synthetic procedures
ChemSpider is a FREE resource which provides access to more than 25 M compounds and more than 400
data sources
What is ChemSpider? Largely small organic molecules
No support, YET, for:• Polymers• Minerals• Markush structures• Biological Macromolecules
ChemSpider relies upon InChIs• International Chemical Identifier
Std. InChIKey for the drug Fluconazole is:RFHAOTPXVQNOHP-UHFFFAOYSA-N
Can be used to search in Google
ChemSpider as Chemical Search Single search across 400 data sources Text, structure and substructure
search tools• Simple and very advanced Validated names for external
search expansion• Google Scholar• RSC publications and PubMed
Links to original sources Mobile version
• cs.m.chemspider
ChemSpider can be accessed at anytime with any Web browser, including mobile devices and tablets
ChemSpider Search
Chemical Name Tradename (Synonym) CAS Registry Number or other Identifier (SMILES, InChI)
ChemSpider Links
Data Sources
Patents
Literature Sources• Google Scholar• RSC Journals• RSC Databases• PubMed Articles
Search by Chemical Name The Record View
Expand a literature search in Google Scholar using validated names from ChemSpider
Search by Chemical Name Chemical Names, Synonyms and other Identifiers
Chemical names are listed in the Identifiers box. Those in bold are approved as validated names
Synonyms give expanded results via Google ScholarChemSpider Results
ChemSpider Results Supplier catalogs and links to other data sources
Clicking on any of the tabs will link you to other Internet resources – mostly free
ChemSpider Results Property Data from ACD/Labs and others
Options to select alternative algorithms for property prediction
ChemSpider Results Find articles on this compound from RSC Journals and Books
Titles link through to full-text articles in RSC Publishing platform
ChemSpider Results Find articles in RSC Abstract & Indexing Databases
Subject specific articles from all publishers
ChemSpider Results User or publisher recommended articles
Specific articles on this compound added by users or publishers
ChemSpider Results Expanded compound search on PubMed titles and abstracts
ChemSpider Results Patents from SureChem and Google Patents
SureChem provides access to patents from the USPTO, EPO and PCT filings, Japanese Abstracts
ChemSpider Result Links Click on a title to view the patent document
Search by Structure Auto-generate structure from chemical
name or SMILES or InChI
To search by structure: click on the search menu from the top navigation bar and select structure search from the drop down
menu. The structure drawing applet is then activated by clicking on the structure image
Search by Structure Draw a structure using Java applet
There are several structure drawing applets available. Need Java enabled
Search by Structure Load a mol file from another drawing package –
such as ChemSketch, ChemDraw or SymyxDraw
Search by Structure LOAD the molfile into the structure drawing applet
When happy with the structure, click Accept
Search by Structure Accept the loaded structure
Choose between an Exact or Substructure search
Search by Structure
Expand these links to see more properties, names, identifiers
The Record view for Codeine
ChemSpider Results Embedded spectra
Results can also include spectra. Options to download (if a registered user and logged in) and print
ChemSpider as WikiAdds quality and quantity…
Users can comment for others to action Registered users can curate names, add
links, spectra, data and multimedia resources
Depositors can load data sets which are curated on load
Curators and Master Curators approve additions and decide what is the correct structure
Anyone can comment on records, but you need to be a registered user to curate names or deposit structures and
spectra
ChemSpider as Wiki Users can contribute data and use as
a shared resource for research group
Jacqueline Bennett’s group use ChemSpider as a repository of their research to give easy access, for themselves and other ChemSpider
users
ChemSpider as a Resource
Download and reuse structures Download and reuse search
structure set 2D and 3D images Embed and link - never draw
a structure again Spectra, crystal structures ChemSpider SyntheticPages
Registered users can download the results set from a substructure search and can embed structures in a blog or wiki
ChemSpider – What we’re working on…
Working with our users to give you what you need to do your job
Adding more pharmacological data (Open PHACTS project)
Creating an eLearning resource for 16-19 yrs – to be released later in 2011
Growing the community of data depositors and curators
Putting ChemSpider at the heart of publicly accessible chemistry data
Thank you for your attentionTwitter: ChemSpiderwww.chemspider.com/[email protected]