NSF eChemistry workshop

Open Notebook Science Jean-Claude Bradley Oct 23, 2008 NSF eChemistry Workshop Associate Professor of Chemistry Drexel University

Motivation: Faster Science, Better Science

There are NO FACTS, only measurements embedded within assumptions Open Notebook Science maintains the integrity of data provenance by making assumptions explicit

Measuring Solubilities in Southampton with Cameron Neylon Sept 3, 2008 usefulchem.wikispaces.com/exp207

Investigating solubilities in organic solvents Boc-glycine vanillin glucose NaCl

The Results in a GoogleDoc reliable unreliable

The solubility of 4-chlorobenzaldehyde

Open Chemistry Crowdsourcing

UsefulChem Project: Open Primary Research in Drug Design using Web2.0 tools Docking Synthesis Testing Rajarshi Guha Indiana U JC Bradley Drexel U Phil Rosenthal UCSF (malaria) Dan Zaharevitz NCI (tumors) Tsu-Soo Tan Nanyang Inst.

Malaria Target: falcipain-2 involved in hemoglobin metabolism Dana.org

BLOG WIKI Mailing List GoogleDocs Architecture: Distributed, Interlinked and Redundant ChemSpider CDD FriendFeed Nature Precedings JoVE

Where’s the Beef?

Link to Lab Notebook Page in Wiki

Link to Molecules

Link to Docking Procedure (Rajarshi Guha)

Link to Docking Results: Lists of SMILES in GoogleDocs (Rajarshi Guha)

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

Conclusion is Fully Supported

How did this experiment evolve? Third party timestamp

Comparing wiki page versions

Comparing Experiments Ugi Master Table

Concentration (0.4, 0.2, 0.07 M)
Solvent (methanol, ethanol, acetonitrile, THF)
Excess of some reagents (1.2 eq.)
Reaction to Optimize

Mettler-Toledo MiniBlock System

Mettler-Toledo MiniMapper

XML reports from MiniMapper robot

GoogleDoc to program and report

Paper written on Wiki

References to papers, blog posts, lab notebook pages, raw data

Paper on Journal of Visualized Experiments (JoVE)

Pre-print on Nature Precedings

Outcome of Guha-Bradley-Rosenthal collboration

Acknowledgements
Khalid Mirza (Drexel)
Kevin Owens (Drexel)
Tim Bohinsky (Drexel)
James Giammarco (Drexel)
Tom Osborne (Mettler-Toledo)
Antony Williams (ChemSpider)
Andrew Lang (Oral Roberts U.)
Cameron Neylon (Southampton U.)

NSF eChemistry workshop

by Jean-Claude Bradley on Oct 23, 2008

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NSF eChemistry workshop — Presentation Transcript