Open Notebook Science and Cheminformatics

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Presentation transcript:

Open Notebook Science and Cheminformatics Indiana University Cheminformatics Class Jean-Claude Bradley E-Learning Coordinator College of Arts and Sciences Associate Professor of Chemistry Drexel University March 25, 2008

Open and Closed Science Open Notebook Science (full transparency) Traditional Lab Notebook (unpublished) Traditional Journal Article Open Access Journal Article RESEARCH OPEN CLOSED TEACHING Archived Lectures Public and free online textbooks Lectures Notes public Traditional Paper Textbook F2F lectures Assigned problems public

What is the role of blogging in scientific research transparency? UsefulChem BLOG Mailing List WIKI GoogleDocs

Discussing Funding

Supporting Funding Initiatives

Highlight Popular Media Coverage

Highlight Peer-Reviewed Coverage

Announce Collaborator: Gus Rosania

Announce Collaborator: Matthias Zeller

Announce Collaborator: Phil Rosenthal

Discuss Presentations in Real Life

Discuss Presentations in Second Life

Showcase Science in New Media

Showcase Teaching in New Media Hiro Sheridan’s Molecule Rezzer takes SMILES, InChI or InChIKeys

Alerts to Broader Impact Opportunities

Science Philosophy

Where’s the Beef?

Link to Lab Notebook Page in Wiki

Link to Molecules

Link to Experimental Plan

Link to Docking Procedure (Rajarshi Guha)

Link to Docking Results (Rajarshi Guha)

Procedure Section

Link to Raw Data with JSpecView (data in JCAMP-DX format)

Conclusion is Fully Supported

Indexing the Experiments in Google

Comparing Experiments

The Most Important Section!

Results in Machine-Friendly Format

Comparing Results in a Table

Table of Contents

Recent Changes in Wiki

Tracking Versions of Wiki Pages

Comparing Versions of Wiki Pages

How are people finding our experiments?

Telling the story of the failures

Mailing List Facilitates inter-group collaboration

Open Primary Research in Drug Design using Web2 Open Primary Research in Drug Design using Web2.0 tools (blogs, wikis, Second Life, mailing lists) Rajarshi Guha Indiana U Tsu-Soo Tan Nanyang Inst. Docking JC Bradley Drexel U Synthesis Phil Rosenthal UCSF (malaria) Dan Zaharevitz NCI (tumors) Testing

Gus Rosania’s Notebook

Cameron Neylon’s Notebook

Automation in UsefulChem

CMLRSS feed on Bioclipse

Graphical Mining of Data with JSpecView usefulchem.wikispaces.com/Exp070 (48h 7 min)

Using ExcelVBA to automate kinetics analysis

Specify NMR regions and internal standard

NMR spectra of monitoring samples calculated

Reaction profile plotted automatically

Next Step: Reading JCAMP-DX files in Second Life

Where is Science headed? WE ARE HERE