AZ of Chemspider February 2011

ChemSpider – The Vision and Challenges Associated with Building a Free Online Community Resource for Chemists Antony Williams AZ, February 2011

What’s the Status of Chemistry online? ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

For Synthesis…TotallySynthetic.com

Lots of “Public Compound” Databases ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Where Would You look? What Do You Trust?

What is a compound? “ARTAs”

Vision: Connect Chemistry on the Web ,[object Object],[object Object],[object Object],[object Object]

We Have Delivered the Vision ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

How Was ChemSpider Built? ,[object Object],[object Object],[object Object],[object Object]

How Did We Build It? ,[object Object],[object Object],[object Object],[object Object]

We Want to Answer Questions ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Search for a Chemical…by name

Link off a structure in ChemSpider ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Available Information… ,[object Object]

Clickthrough to Patent (SureChem)

Crowdsourced “Annotations” ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Search for a chemical…by structure Substructure search coming…

Inherited Errors ,[object Object],[object Object],[object Object],[object Object]

What is the Structure of Vitamin K?

What is the Structure of Vitamin K1?

[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Question Everything online: www.dhmo.org

Chemistry on The Internet Is Messy

Public Domain Chemistry Databases ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Drug Name Generic Name ChEBI ChemSpider CAS Com. Chem ChemIDPlus DailyMed DrugBank PubChem Wikipedia Spiriva Tiotropium Bromide No Hits  No Hits    4/0  Depakote Valproate semisodium        No Structure Basen Voglibose   No Hits  No Hits  2/1  Symbicort 1) Budesonide       8/1  Symbicort 2) Formoterol WRONG  No Hits    6/1  Vytorin 1) Ezetimibe   No Hits      Vytorin 2) Simvastatin       2/1  Taxol Paclitaxel       44/1  Thalidomid Thalidomide No Hits        Zocor Simvastatin       2/1  Crestor Rosuvastatin   No Hits    2/1 

Symbicort: Budesonide + Formoterol

Symbicort: Budesonide + Formoterol ChemIDPlus Wikipedia

Symbicort: Budesonide + Formoterol ,[object Object],[object Object],[object Object],[object Object]

Taxol: Paclitaxel 44 structures

Taxol: Paclitaxel Bioassay Data

Taxol: Paclitaxel Bioassay Data ,[object Object]

All Those Names, One Structure

Searching Chemistry on the Internet ,[object Object],[object Object],[object Object]

InChIStrings Hash to InChIKeys

Vancomycin Search Molecular SKELETON Search Full Molecule

Full Molecule Search: 4 Hits

Full Skeleton Search: 104 Hits

Vancomycin ,[object Object],[object Object]

Name Searching is “Easier”

Content is King and Quality Costs ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

The EXPERTS must get it right?!

Wikipedia, C&E News, PubChem ,[object Object]

Feedback from Steve Ritter ,[object Object],[object Object]

Semantic Mark-up for Chemistry ,[object Object],[object Object],[object Object]

Nature Chemistry Compound Pages

Entity-Extraction, Mark-up, Annotate

Success Depends on Dictionaries

Online Curation ,[object Object],[object Object],[object Object]

Crowd-sourcing Chemistry Curation

Crowdsourcing Works ,[object Object],[object Object],[object Object]

ChemSpider and Publishing ,[object Object],[object Object],[object Object]

Crowdsourcing Synthesis ChemSpider SyntheticPages

ChemSpider Everywhere: What do computers want? ,[object Object]

ChemSpider Everywhere ,[object Object],[object Object],[object Object],[object Object],[object Object]

ChemSpider Everywhere: Spectral Game

ChemSpider Everywhere Crowdsourced Curation of Spectra

ChemSpider Everywhere : ChemMobi

There will always be gaps... ,[object Object],[object Object],[object Object],[object Object],[object Object]

Collaborative Data Curation ,[object Object],[object Object],[object Object]

Future Work ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

The Future of Chemistry on the Web? ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Thank you Email: williamsa@rsc.org Twitter: ChemConnector Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams

AZ of Chemspider February 2011

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AZ of Chemspider February 2011