bradley lab research fall 09 minisymposium
DESCRIPTION
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.TRANSCRIPT
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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 ChemistryDrexel University
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UsefulChem Project:UsefulChem Project: Open Primary Open Primary Research in Drug Design using Web2.0 Research in Drug Design using Web2.0
toolstools
Docking
Synthesis
Testing
Rajarshi GuhaIndiana U
JC BradleyDrexel U
Phil RosenthalUCSF
(malaria)
Dan ZaharevitzNCI
(tumors)
Tsu-Soo TanNanyang Inst.
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Malaria Target: falcipain-2 involved in hemoglobin metabolism
Dana.org
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The Ugi Reaction
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Outcome of Guha-Bradley-Outcome of Guha-Bradley-Rosenthal collaborationRosenthal collaboration
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References to papers, blog posts, lab notebook pages, raw
data
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Motivation: Faster Science, Better Science
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Open Notebook Science Logos (Andy Lang, Shirley Wu)
Sharing: how much and when
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The Ugi reaction: can we predict precipitation?
Can we predict solubility in organic solvents?
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Crowdsourcing Solubility Data
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ONS Challenge Judges
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ONS Submeta Award Winners
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Solubilities collected in a Google Spreadsheet
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Rajarshi Guha’s Live Web Query using Google Viz API
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Data provenance: From Wikipedia to…
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…the lab notebook and raw data
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Interactive NMR spectra using JSpecView and JCAMP-DX
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(Andy Lang, Tony Williams)
Open Data JCAMP spectra for education
(Andy Lang, Tony Williams, Robert Lancashire)
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Semi-Automated Semi-Automated Measurement of solubility via Measurement of solubility via
web service analysis of web service analysis of JCAMP-DX files JCAMP-DX files
(Andy Lang)(Andy Lang)
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Raw Data As Images
Splatter?
Some liquid
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YouTube for demonstrating experimental YouTube for demonstrating experimental set-upset-up
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The importance of raw data availability
Missed in a prior publication on
solubility for this compound
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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
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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
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Information spreads quickly through the blogosphere
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The NaH oxidation controversy
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15% NMR yield
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Khalid Mirza and Marshall Moritz
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