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Open and Closed Science Open Notebook Science (full transparency) Traditional Lab Notebook (unpublished) Traditional Journal Article Open Access Journal Article RESEARCH OPEN CLOSED TEACHING Archived Lectures Public and free online textbooks Lectures Notes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