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