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Bradley Drexel MiniSymp 2010

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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 ...

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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    Bradley Drexel MiniSymp 2010 Bradley Drexel MiniSymp 2010 Presentation Transcript

    • Open Notebook Science for Malaria Drug Discovery and Solubility Modeling Jean-Claude Bradley September 30, 2010 Drexel Chemistry Mini Symposium Associate Professor of Chemistry Drexel 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: 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
    • The Ugi Reaction
    • Outcome of Guha-Bradley-Rosenthal 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 set-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 Measurement of solubility via web service analysis of JCAMP-DX files (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