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Jean-Claude Bradley presents on "Open Notebook Science for Malaria Drug Discovery and Solubility Modeling" in the Chemistry Department at Drexel University on September 30, 2010. This is a brief overview of the research going on in the Bradley laboratory.
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Open Notebook Science for Malaria Drug Discovery and Solubility Modeling
Jean-Claude Bradley
September 30, 2010
Drexel Chemistry Mini Symposium
Associate Professor of ChemistryDrexel University
Industry is Sharing More
Opportunities for Competitive Collaboration
Some Initiatives Promoting More Openness in Drug Discovery
Motivation: Faster Science, Better Science
TRUST
PROOF
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.
Malaria Target: falcipain-2 involved in hemoglobin metabolism
Dana.org
The Ugi Reaction
Outcome of Guha-Bradley-Outcome of Guha-Bradley-Rosenthal collaborationRosenthal collaboration
References to papers, blog posts, lab notebook pages, raw
data
The Ugi reaction: can we predict precipitation?
Can we predict solubility in organic solvents?
Crowdsourcing Solubility Data
ONS Challenge Judges
ONS Submeta Award Winners
Solubilities collected in a Google Spreadsheet
Rajarshi Guha’s Live Web Query using Google Viz API
Data provenance: From Wikipedia to…
…the lab notebook and raw data
Interactive NMR spectra using JSpecView and JCAMP-DX
(Andy Lang, Tony Williams)
Open Data JCAMP spectra for education
(Andy Lang, Tony Williams, Robert Lancashire)
Raw Data As Images
Splatter?
Some liquid
YouTube for demonstrating experimental YouTube for demonstrating experimental set-upset-up
The importance of raw data availability
Missed in a prior publication on
solubility for this compound
The Intersection of Open Notebooks (Bradley/Todd) and IP implications
Open Notebook could have blocked patent
if done earlier
Convenient web services for solubility measurement and
prediction
(Andrew Lang)
Other Web Services…
(Andrew Lang)
General Transparent Solubility Prediction
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)
Integration of Multiple Web Services to Recommend Solvents
for Reactions
(Andrew Lang)
Solubility Prediction (Andy Lang uses Abraham Model)
Reaction Attempts Book
Reaction Attempts Book: Reactants listed Alphabetically
For all Formats of ONS Projects