Jean-Claude Bradley presents a 15 minute overview of the research in his laboratory as part of the Drexel Chemistry department Fall 09 MiniSymposium on October 1, 2009. The talk is entitled: The synthesis of anti-malarial compounds using the Ugi reaction and Collaboration using social software.

1. The synthesis of anti-malarial
compounds using the Ugi
reaction and
Collaboration using social
software
Jean-Claude Bradley
October 1, 2009
Drexel Chemistry Mini Symposium
Associate Professor of Chemistry
Drexel University

2. 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.

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

4. The Ugi Reaction

5. Outcome of Guha-Bradley-Rosenthal
collaboration

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

7. Motivation: Faster Science, Better Science

8. Open Notebook Science Logos
(Andy Lang, Shirley Wu)
Sharing: how much and when

9. The Ugi reaction: can we predict
precipitation?
Can we predict solubility in organic solvents?

10. Crowdsourcing Solubility Data

11. ONS Challenge Judges

12. ONS Submeta Award Winners

13. Solubilities collected in a Google
Spreadsheet

14. Rajarshi Guha’s Live Web Query
using Google Viz API

15. Data provenance:
From Wikipedia to…

16. …the lab notebook and raw data

17. Interactive NMR spectra using JSpecView
and JCAMP-DX

18. (Andy Lang, Tony Williams)
Open Data JCAMP spectra for education
(Andy Lang, Tony Williams, Robert Lancashire)

19. Semi-Automated Measurement of
solubility via web service analysis
of JCAMP-DX files
(Andy Lang)

20. Raw Data As Images
Splatter?
Some liquid

21. YouTube for demonstrating experimental set-up

22. The importance of raw data availability
Missed in a prior
publication on solubility
for this compound

23. Automation and Solubility Measurement
Requests:
DoSol sheet
•Outlier Bot: flags measurements with high standard deviation to mean
ratios
•Google Analytics queries – new solvent/solute searches
•Solubility request form – researcher in Israel requesting pyrene in
acetonitrile solubility for environmental soil contamination study
•Application based models – high priority Ugi reactants

24. Solvent mixture and temperature:
multidimensional solubility data
Actual Data
(4-nitrobenzaldehyde)
From quadratic regression
of 5D space
Feeds DoSol Sheet the next points to measure to best cover the space

25. Information spreads quickly through the
blogosphere

26. The NaH oxidation controversy

27. 15%
NMR
yield

29. Khalid Mirza and Marshall Moritz

31. Top results on a Google search