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Jean-Claude Bradley

Jean-Claude Bradley

Associate Professor of Chemistry at Drexel University - Open Notebook Science advocate - drug discovery, malaria, organic synthesis, non-aqueous solubility
ACS Talk on Teaching Chemistry with Second Life - http://www.youtube.com/watch...
ACS Talk on Teaching Chemistry with Second Life
Play
Cheminformatics and Open Notebook Science - http://www.youtube.com/watch...
Cheminformatics and Open Notebook Science
Play
Second Life and Social Media: Networking Goldmine or Time Sink? - http://www.youtube.com/watch...
Second Life and Social Media: Networking Goldmine or Time Sink?
Play
Open Notebook Science Bradley Talk at NC Science Blogging Conference - http://www.youtube.com/watch...
Open Notebook Science Bradley Talk at NC Science Blogging Conference
Play
BCCE Bradley Presentation - http://www.youtube.com/watch...
BCCE Bradley Presentation
Play
Forbes article by Haydn Shaughnessy mentioning Open Notebook Science http://www.forbes.com/sites...
ChemInfo Retrieval Exam 2010 - http://www.slideshare.net/jcbradl...
ChemInfo Retrieval Exam 2010
Oh, I gotta try that! - Egon Willighagen
The collection, curation and modeling of Open Melting Point measurements - http://www.slideshare.net/jcbradl...
The collection, curation and modeling of Open Melting Point measurements
Jean-Claude Bradley and Andrew Lang present at the 5th Meeting on U.S. Government Chemical Databases and Open Chemistry on August 26, 2011 about "The collection, curation and modeling of Open Melting Point measurements". The talk also covers the role of Open Notebook Science and Google Apps Scripts in this effort. - Jean-Claude Bradley
Patrick Ndungu talk at Drexel on Nanotechnology - http://usefulchem.blogspot.com/2011...
Google Apps Scripts Workshop at Drexel University - http://usefulchem.blogspot.com/2011...
keeping friends close but data closer | seaweed & other science ... - http://sowhataboutseaweed.wordpress.com/2011...
This Day in Science History - July 31 - Who is Buried on the Moon? - http://chemistry.about.com/b...
If anyone is in the Philly area on August 23, 2011 I'm organizing a little symposium/workshop on chemistry and new technologies for teaching and research. Andrew Lang and I will focus on gScripts and games like SpectralGame and ChemTiles. Let me know if you want to attend or present. http://drexelsymposium2011.wikispaces.com
Drop by for dinner later if you can't make it during the day. - Andrew Lang
Rapid analysis of melting point trends and models using Google Apps Scripts - http://usefulchem.blogspot.com/2011...
Rapid analysis of melting point trends and models using Google Apps Scripts
Nice post. The first graphs show very nicely the concept of generalization! Cool :) - Egon Willighagen
Thanks Egon - without the CDK I don't think it would have been possible to keep the modeling component Open. Are there any descriptors in the CDK that can help us with the symmetry component (i.e. t-butanol is more symmetric than 1-butanol, etc.)? - Jean-Claude Bradley
Egon - regarding your comment on the blog, at this point there really isn't a legal, financial or technical reason to not flag melting points in publications as they go through the peer-review process. If publishers don't adopt these tools, any reviewer can now do so for chemistry papers reporting melting points in characterization data or papers that do modeling of melting points. - Jean-Claude Bradley
Absolutely true! We should see to it that tools that allow to do such are mentioned in the journals' notes to the reviewers! - Egon Willighagen
Regarding the descriptor, I think the Wiener descriptor's are designed to do just that: capture the amount of branching. But, the problem is that the modeling is eager on finding general patterns, and overall this descriptor might not be found as significant... this is one of the challenges of 'molecular chemometrics' :) - Egon Willighagen
Something that identifies the number of equivalence classes would be an indicator of symmetry. I think the WHIM or one of its variants does that or something similar - Rajarshi Guha
Thanks Rajarshi - we'll take a look at WHIM. - Jean-Claude Bradley
Egon - I think (like solubility) we'll end up with several different models depending on the training set. Even now our Open melting point collection does not include salts, inorganics and organometallics. Just doing a quick analysis, we can see that our model underestimates the mp of adamantane and 1-hydroxyadamantane as expected because symmetry consideration is missing. However, it... more... - Jean-Claude Bradley
The visualizations are perfect. - Andrew Lang
Summary sheet for documentation and templates for Google Apps Scripts for chemistry applications http://onswebservices.wikispaces.com/GoogleA...
we can handle the CDK tool easily with it . Thanks to the Gchem team and MetaMolecular - Abhik Seal
The message about the unreliability of chemical information making it through to libraries - e.g. University of Texas Libraries: http://www.lib.utexas.edu/chem...
Practical Tips on using Google Apps Scripts for Chemistry Applications - http://usefulchem.blogspot.com/2011...
Practical Tips on using Google Apps Scripts for Chemistry Applications
A few weeks ago I described our use of Google Apps Scripts, developed by Rich Apodaca and Andrew Lang, as an intuitive interface to information related to a chemistry laboratory notebook. Since then we have been using these tools to actively plan and record experiments (e.g. UC-EXP269) and we have learned their strengths and weaknesses. - Jean-Claude Bradley
Let Us Now Praise Failed Experiments - http://scholarlykitchen.sspnet.org/2011...
Gary Hall list of Open Science stuff http://www.livingbooksaboutlife.org/books...
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