The Benefits to Chemical Vendors of Putting their data on ChemSpider


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This presentation provides an overview to chemical vendors (and to some extent to other depositors) of the value of putting their chemical compound collections online at ChemSPider. This is a no cost service for the community - no costs to the user or to the chemical vendor.

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The Benefits to Chemical Vendors of Putting their data on ChemSpider

  1. 1. The Benefits to Chemical Vendors of Putting Data on ChemSpider : ZERO COST
  2. 2. Access to All “Depositors” One Click Away
  3. 3. The ChemSpider Mission <ul><li>ChemSpider has built a structure centric community for chemists by: </li></ul><ul><ul><li>Providing an environment for chemical structure drawing, manipulation, visualization, modeling & databasing </li></ul></ul><ul><ul><li>Providing methods by which to deposit, curate and enhance data associated with chemical structures </li></ul></ul><ul><ul><li>Providing structure-based access to federated Chemistry databases representing chemical vendors, Wikipedia, literature, online data, patents and other forms of Chemistry data </li></ul></ul>
  4. 4. Execution of the Mission September 2008 <ul><li>An online database of almost 21.5 million structures </li></ul><ul><li>Systems in place for: </li></ul><ul><ul><li>Structure and data collection depositions </li></ul></ul><ul><ul><li>Association of analytical data, images, descriptions and annotations with structures </li></ul></ul><ul><ul><li>Ability to both enhance and curate data for each individual record </li></ul></ul><ul><li>Indexing of and Integration to: </li></ul><ul><ul><li>Over 150 individual data sources </li></ul></ul><ul><ul><li>Patents from the US, European and Asian Patent offices </li></ul></ul><ul><li>Text-based searching of over ½ million Open Access articles </li></ul><ul><li>Over 5000 unique users access ChemSpider per day </li></ul>
  5. 5. Search Text “Prozac” Information available from Different Data Sources Predicted Properties Using Various Algorithms
  6. 6. Predicted Properties Details “Prozac”
  7. 7. How do people generally use ChemSpider? <ul><li>Searching for chemical structures, in rank order, via: </li></ul><ul><ul><li>Registry numbers, trade names and synonyms. </li></ul></ul><ul><ul><li>Structure identifiers such as SMILES or InChI </li></ul></ul><ul><ul><li>Intrinsic properties: commonly mass-based searches executed by mass spectrometrists </li></ul></ul><ul><ul><li>Systematic names: IUPAC or CAS Index name </li></ul></ul><ul><li>Sourcing suppliers of chemicals to purchase </li></ul><ul><li>Generation of physicochemical properties </li></ul><ul><li>Text-based searching of Open Access articles </li></ul><ul><li>Structure-based searching of Patents </li></ul>
  8. 8. Some Initial Feedback <ul><li>“ I must say that this site is excellent because it is the only place I can drop the name of a published molecule like a bile acid or steroid metabolite and actually get a hit.” Department of Animal Sciences, University of Wisconsin-Madison </li></ul><ul><li>“ I saw the ChemSpider release today - looks like an awesome service!” Stanford University </li></ul><ul><li>“ We encourage our students to use the chemspider services for looking up chemical structures and their properties. My collaborators use it to find company information. Your services are very valuable for us.” Faculty of Pharmaceutical Sciences, University of Leuven (Belgium) </li></ul>
  9. 9. What is Offered to a Depositor <ul><li>ChemSpider will deposit your chemical structures and provide links to your online structure system or simply to your website to make scientists aware that materials or associated information is available </li></ul><ul><li>ChemSpider requires only an SDF file(s) or XLS/CSV file containing the chemical structures or SMILES strings and the structure ID to link to the record on the depositors website (if available) </li></ul><ul><li>Any other information you might like to consider seeing published on ChemSpider can be considered by discussion </li></ul>
  10. 10. What Will Deposition on ChemSpider Add? <ul><li>ChemSpider will pass the structures through a series of prediction algorithms to generate SMILES strings, InChI codes, Physicochemical parameters (logP and others as shown below) </li></ul><ul><li>*The list of algorithms can be extended or decreased based on collaborators. </li></ul>
  11. 11. Links to Depositors <ul><li>Links to Data Sources are displayed with every result. The number of times a particular structure is represented in a database is listed in parentheses </li></ul>
  12. 12. Links to Data Sources <ul><li>Links back to the original source website are provided </li></ul>
  13. 13. Access to All “Depositors” One Click Away
  14. 14. Flexible Search Capabilities….
  15. 15. …including Data Sources <ul><li>Present list of depositors is shown </li></ul><ul><li>Any single database, or list of databases can be searched </li></ul>
  16. 16. Identified as Chemical Vendors <ul><li>The icon indicates a commercial supplier for the chemical and a click on the data source hyperlink takes the user DIRECTLY to the vendors website. </li></ul>
  17. 17. Information About Depositors <ul><li>Every depositor has details listed online as shown below </li></ul>
  18. 18. ChemSpider Forum ( <ul><li>Post details about chemicals on the Forum </li></ul><ul><li>Watch the “Looking for a Chemical” page as users look for chemicals </li></ul>
  19. 19. Sponsor Structures if you wish..
  20. 20. Hosted Websites are Optional <ul><li>ChemSpider can host a dedicated website with access to only the vendors collection: for example, </li></ul><ul><li>Text, structure and substructure capabilities. Enhanced records with additional data: see for example, </li></ul>
  21. 21. Example Table View Linked to patent literature Linked to spectrum Predicted physchem values.
  22. 22. Conclusion <ul><li>ChemSpider is successfully building a structure centric community for chemists </li></ul><ul><li>Over 5000 chemists per day utilize ChemSpider to help answer questions and solve their problems </li></ul><ul><li>Depositors have the advantage of exposing their data in front of an international audience of scientists – this provides traffic to online systems and connectivity to commercial chemical and structure-knowledge database vendors </li></ul>
  23. 23. NO Cost to Depositors <ul><li>There is NO cost to deposit your data collections to ChemSpider. All data are hosted without charge to your organization. </li></ul><ul><li>Our intention is to direct business to your website as a service to the community and as a service to you, the vendor. </li></ul>