Cheminfo Retrieval 2010 Class 1
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Transcript of Cheminfo Retrieval 2010 Class 1
Chemical Information Retrieval 2010
Jean-Claude Bradley
September 23, 2010
First Class
Associate Professor of ChemistryDrexel University
CHEM367/767 Drexel University
Finding reliable chemical information
can be really hard
After this class,you should feel that
you can never blindly trust
chemical data sources again
But…You will learn how to do the best you can
with imperfect information
How bad is our current system? Try to find the solubility EGCG?
=2.3 g/L
WTF?!
The NaH oxidation controversy
15% NMR yield
Khalid Mirza and Marshall Moritz
Top results on a Google search
How reliable is Peer Review?
The Scandal of Bell’s Lab Notebook
Industry is Sharing More
Opportunities for Competitive Collaboration
Some Initiatives Promoting More Openness in Drug Discovery
Motivation: Faster Science, Better Science
TRUST
PROOF
Crowdsourcing Solubility Data
ONS Challenge Judges
ONS Submeta Award Winners
Data provenance: From Wikipedia to…
…the lab notebook and raw data
The Intersection of Open Notebooks (Bradley/Todd) and IP implications
Open Notebook could have blocked patent
if done earlier
In this class you will learn
How to search Science1.0 resources
•Peer-Reviewed journals•Commercial databases•Patents•Conference Proceedings
In this class you will learn
How to participate in Science2.0
•wikis (Wikipedia, class wiki)•blogs•interactive databases (ChemSpider)•social software (Twitter, FriendFeed)
In this class you will learnHow to leverage Science3.0
(via collaboration with Andrew Lang)
•machine readable web-services
Other Web Services…
(Andrew Lang)
General Transparent Solubility Prediction
Integration of Multiple Web Services to Recommend Solvents
for Reactions
(Andrew Lang)
Integration into MyExperiment Workflows to Process Virtual Libraries
of Compounds
Peter Li (ChemTaverna
)
Web services from data collected in this class will be added here
Now lets take a look at the class wiki