Cheminfo Retrieval 2010 Class 1

Chemical Information Retrieval 2010 Jean-Claude Bradley September 23, 2010 First Class Associate Professor of Chemistry Drexel 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 learn How 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

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Cheminfo Retrieval 2010 Class 1

by Jean-Claude Bradley on Sep 23, 2010

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Cheminfo Retrieval 2010 Class 1 — Presentation Transcript