Bradley Drexel MiniSymp 2010
-
Upload
jean-claude-bradley -
Category
Education
-
view
960 -
download
0
description
Transcript of Bradley Drexel MiniSymp 2010
![Page 1: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/1.jpg)
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
![Page 2: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/2.jpg)
Industry is Sharing More
![Page 3: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/3.jpg)
Opportunities for Competitive Collaboration
![Page 4: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/4.jpg)
Some Initiatives Promoting More Openness in Drug Discovery
![Page 5: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/5.jpg)
Motivation: Faster Science, Better Science
![Page 6: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/6.jpg)
TRUST
PROOF
![Page 7: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/7.jpg)
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.
![Page 8: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/8.jpg)
Malaria Target: falcipain-2 involved in hemoglobin metabolism
Dana.org
![Page 9: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/9.jpg)
The Ugi Reaction
![Page 10: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/10.jpg)
Outcome of Guha-Bradley-Outcome of Guha-Bradley-Rosenthal collaborationRosenthal collaboration
![Page 11: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/11.jpg)
References to papers, blog posts, lab notebook pages, raw
data
![Page 12: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/12.jpg)
The Ugi reaction: can we predict precipitation?
Can we predict solubility in organic solvents?
![Page 13: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/13.jpg)
Crowdsourcing Solubility Data
![Page 14: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/14.jpg)
ONS Challenge Judges
![Page 15: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/15.jpg)
ONS Submeta Award Winners
![Page 16: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/16.jpg)
Solubilities collected in a Google Spreadsheet
![Page 17: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/17.jpg)
Rajarshi Guha’s Live Web Query using Google Viz API
![Page 18: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/18.jpg)
Data provenance: From Wikipedia to…
![Page 19: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/19.jpg)
…the lab notebook and raw data
![Page 20: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/20.jpg)
Interactive NMR spectra using JSpecView and JCAMP-DX
![Page 21: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/21.jpg)
(Andy Lang, Tony Williams)
Open Data JCAMP spectra for education
(Andy Lang, Tony Williams, Robert Lancashire)
![Page 22: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/22.jpg)
Raw Data As Images
Splatter?
Some liquid
![Page 23: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/23.jpg)
YouTube for demonstrating experimental YouTube for demonstrating experimental set-upset-up
![Page 24: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/24.jpg)
The importance of raw data availability
Missed in a prior publication on
solubility for this compound
![Page 25: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/25.jpg)
The Intersection of Open Notebooks (Bradley/Todd) and IP implications
Open Notebook could have blocked patent
if done earlier
![Page 26: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/26.jpg)
Convenient web services for solubility measurement and
prediction
(Andrew Lang)
![Page 27: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/27.jpg)
Other Web Services…
(Andrew Lang)
General Transparent Solubility Prediction
![Page 28: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/28.jpg)
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)
![Page 29: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/29.jpg)
Integration of Multiple Web Services to Recommend Solvents
for Reactions
(Andrew Lang)
![Page 30: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/30.jpg)
![Page 31: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/31.jpg)
![Page 32: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/32.jpg)
Solubility Prediction (Andy Lang uses Abraham Model)
![Page 33: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/33.jpg)
Reaction Attempts Book
![Page 34: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/34.jpg)
Reaction Attempts Book: Reactants listed Alphabetically
![Page 35: Bradley Drexel MiniSymp 2010](https://reader035.fdocuments.net/reader035/viewer/2022062319/55495ecdb4c905f74e8b57db/html5/thumbnails/35.jpg)
For all Formats of ONS Projects