The Benefits to The Benefits to Chemical Vendors of Chemical Vendors of

Putting Data on Putting Data on ChemSpider : ZERO ChemSpider : ZERO

COSTCOST

Building a Structure Centric Community for Chemists

Access to All “Depositors” One Access to All “Depositors” One Click AwayClick Away

Building a Structure Centric Community for Chemists

The ChemSpider MissionThe ChemSpider Mission

ChemSpider has built a structure centric ChemSpider has built a structure centric community for chemists by:community for chemists by: Providing an environment for chemical structure Providing an environment for chemical structure

drawing, manipulation, visualization, modeling drawing, manipulation, visualization, modeling & databasing& databasing

Providing methods by which to deposit, curate Providing methods by which to deposit, curate and enhance data associated with chemical and enhance data associated with chemical structuresstructures

Providing structure-based access to federated Providing structure-based access to federated Chemistry databases representing chemical Chemistry databases representing chemical vendors, Wikipedia, literature, online data, vendors, Wikipedia, literature, online data, patents and other forms of Chemistry data patents and other forms of Chemistry data

Building a Structure Centric Community for Chemists

Execution of the MissionExecution of the MissionSeptember 2008September 2008

An online database of almost 21.5 million structuresAn online database of almost 21.5 million structures Systems in place for: Systems in place for:

Structure and data collection depositionsStructure and data collection depositions Association of analytical data, images, descriptions and Association of analytical data, images, descriptions and

annotations with structuresannotations with structures Ability to both enhance and curate data for each individual Ability to both enhance and curate data for each individual

recordrecord Indexing of and Integration to:Indexing of and Integration to:

Over 150 individual data sourcesOver 150 individual data sources Patents from the US, European and Asian Patent officesPatents from the US, European and Asian Patent offices

Text-based searching of over ½ million Open Access Text-based searching of over ½ million Open Access articlesarticles

Over 5000 unique users access ChemSpider per dayOver 5000 unique users access ChemSpider per day

Building a Structure Centric Community for Chemists

Search Text “Prozac”Search Text “Prozac”

Information available from Different Data Sources

Predicted Properties Using Various Algorithms

Building a Structure Centric Community for Chemists

Predicted Properties Details Predicted Properties Details “Prozac”“Prozac”

Building a Structure Centric Community for Chemists

How do people generally use How do people generally use ChemSpider?ChemSpider?

Searching for chemical structures, in rank Searching for chemical structures, in rank order, via:order, via: Registry numbers, trade names and synonyms. Registry numbers, trade names and synonyms. Structure identifiers such as SMILES or InChIStructure identifiers such as SMILES or InChI Intrinsic properties: commonly mass-based Intrinsic properties: commonly mass-based

searches executed by mass spectrometristssearches executed by mass spectrometrists Systematic names: IUPAC or CAS Index nameSystematic names: IUPAC or CAS Index name

Sourcing suppliers of chemicals to purchaseSourcing suppliers of chemicals to purchase Generation of physicochemical propertiesGeneration of physicochemical properties Text-based searching of Open Access articlesText-based searching of Open Access articles Structure-based searching of PatentsStructure-based searching of Patents

Building a Structure Centric Community for Chemists

Some Initial FeedbackSome Initial Feedback

““I must say that this site is excellent because it is the I must say that this site is excellent because it is the only place I can drop the name of a published only place I can drop the name of a published molecule like a bile acid or steroid metabolite and molecule like a bile acid or steroid metabolite and actually get a hit.” Department of Animal Sciences, actually get a hit.” Department of Animal Sciences, University of Wisconsin-MadisonUniversity of Wisconsin-Madison

““I saw the ChemSpider release today - looks like an I saw the ChemSpider release today - looks like an awesome service!” Stanford Universityawesome service!” Stanford University

““We encourage our students to use the chemspider We encourage our students to use the chemspider services for looking up chemical structures and their services for looking up chemical structures and their properties. My collaborators use it to find company properties. My collaborators use it to find company information. Your services are very valuable for us.” information. Your services are very valuable for us.” Faculty of Pharmaceutical Sciences, University of Faculty of Pharmaceutical Sciences, University of Leuven (Belgium)Leuven (Belgium)

Building a Structure Centric Community for Chemists

What is Offered to a DepositorWhat is Offered to a Depositor

ChemSpider will deposit your chemical ChemSpider will deposit your chemical structures and provide links to your online structures and provide links to your online structure system or simply to your website to structure system or simply to your website to make scientists aware that materials or make scientists aware that materials or associated information is availableassociated information is available

ChemSpider requires only an SDF file(s) or ChemSpider requires only an SDF file(s) or XLS/CSV file containing the chemical XLS/CSV file containing the chemical structures or SMILES strings and the structure structures or SMILES strings and the structure ID to link to the record on the depositors ID to link to the record on the depositors website (if available)website (if available)

Any other information you might like to Any other information you might like to consider seeing published on ChemSpider can consider seeing published on ChemSpider can be considered by discussionbe considered by discussion

Building a Structure Centric Community for Chemists

What Will Deposition on What Will Deposition on ChemSpider Add?ChemSpider Add?

ChemSpider will pass the structures ChemSpider will pass the structures through a series of prediction algorithms to through a series of prediction algorithms to generate SMILES strings, InChI codes, generate SMILES strings, InChI codes, Physicochemical parameters (logP and Physicochemical parameters (logP and others as shown below)others as shown below)

*The list of algorithms can be extended or decreased based on collaborators.*The list of algorithms can be extended or decreased based on collaborators.

Building a Structure Centric Community for Chemists

Links to DepositorsLinks to Depositors

Links to Data Sources are displayed with Links to Data Sources are displayed with every result. The number of times a every result. The number of times a particular structure is represented in a particular structure is represented in a database is listed in parenthesesdatabase is listed in parentheses

Building a Structure Centric Community for Chemists

Links to Data SourcesLinks to Data Sources

Links back to the original source website Links back to the original source website are providedare provided

Building a Structure Centric Community for Chemists

Access to All “Depositors” One Access to All “Depositors” One Click AwayClick Away

Building a Structure Centric Community for Chemists

Flexible Search Capabilities….Flexible Search Capabilities….

Building a Structure Centric Community for Chemists

……including Data Sourcesincluding Data Sources

Present list of Present list of depositors is showndepositors is shown

Any single database, Any single database, or list of databases or list of databases

can be searchedcan be searched

Building a Structure Centric Community for Chemists

Identified as Chemical Vendors Identified as Chemical Vendors

The icon indicates a commercial The icon indicates a commercial supplier for the chemical and a click on supplier for the chemical and a click on the data source hyperlink takes the user the data source hyperlink takes the user DIRECTLY to the vendors website.DIRECTLY to the vendors website.

Building a Structure Centric Community for Chemists

Information About DepositorsInformation About Depositors

Every depositor has details listed online as Every depositor has details listed online as shown belowshown below

Building a Structure Centric Community for Chemists

ChemSpider Forum ChemSpider Forum (forum.chemspider.com)(forum.chemspider.com)

Post details Post details about about chemicals on chemicals on the Forumthe Forum

Watch the Watch the “Looking for a “Looking for a Chemical” Chemical” page as users page as users look for look for chemicalschemicals

Building a Structure Centric Community for Chemists

Sponsor Structures if you Sponsor Structures if you wish..wish..

Building a Structure Centric Community for Chemists

Hosted Websites are OptionalHosted Websites are Optional

ChemSpider can host a dedicated website ChemSpider can host a dedicated website with access to only the vendors collection: with access to only the vendors collection: for example, for example, otavachemicals.chemspider.comotavachemicals.chemspider.com

Text, structure and substructure Text, structure and substructure capabilities. Enhanced records with capabilities. Enhanced records with additional data: see for example, additional data: see for example, wikipedia.chemspider.comwikipedia.chemspider.com

Building a Structure Centric Community for Chemists

Example Table ViewExample Table View

Linked to patent literature

Linked to spectrum

Predicted physchem values.

Building a Structure Centric Community for Chemists

ConclusionConclusion

ChemSpider is ChemSpider is successfully successfully building a building a structure centric community for chemistsstructure centric community for chemists

Over 5000 chemists per day utilize Over 5000 chemists per day utilize ChemSpider to help answer questions and ChemSpider to help answer questions and solve their problemssolve their problems

Depositors have the advantage of exposing Depositors have the advantage of exposing their data in front of an international their data in front of an international audience of scientists – this provides traffic to audience of scientists – this provides traffic to online systems and connectivity to online systems and connectivity to commercial chemical and structure-commercial chemical and structure-knowledge database vendorsknowledge database vendors

Building a Structure Centric Community for Chemists

NO Cost to DepositorsNO Cost to Depositors

There is NO cost to deposit your data There is NO cost to deposit your data collections to ChemSpider. All data are collections to ChemSpider. All data are hosted without charge to your hosted without charge to your organization.organization.

Our intention is to direct business to your Our intention is to direct business to your website as a service to the community and website as a service to the community and as a service to you, the vendor.as a service to you, the vendor.