cheminformatics

Jean-Claude Bradley presents "Open Notebook Science and other Science2.0 Approaches to Communicate Research" at the University of Pennsylvania Library on January 21, 2010. The introduction covers recent examples of where the sharing of laboratory notebook information in chemistry on the blogosphere has been key to resolving ambiguous results in the traditional literature. Other examples illustrate the inability to assess contradictory data in the literature simply because insufficient...

Rajarshi Guha presents at the final fall 09 Chemical Information Retrieval class at Drexel University on December 3, 2009. The audio for the first 45 seconds is a little off but the rest is fine. Implicit and explicit molecular representations in 1D, 2D and 3D formats are introduced. Approaches to quantifying molecular similarity using fingerprinting are discussed, such as the Tanimoto index. The relevance of these methods to drug design in terms of virtual screening and QSAR is explored....

This is the lecture from the 8th Chemical Information Retrieval class at Drexel University on November 12, 2009. It starts with a demonstration of how to use of ChemSketch and Chemspider to display and manipulate chemical structures, especially those with complicated stereochemistry. Technical issues with using SMILES between the two platforms are addressed, as are optimization of 3D structures and inverting chiral centers. Microsoft Paint is used to process screen captures to images that...

This is the lecture from the sixth Chemical Information Retrieval class at Drexel University on October 29, 2009. It starts with a review of some of the new questions answered by students from the chemistry publishing FAQ, which covers patent information and accessing electronic journals at Drexel. Tony Williams submitted a puzzle to resolve conflicting structures in ChemSpider, which is too difficult to be a regular assignment. It requires re-analyzing spectroscopic data in papers where...

The fifth Chemical Information Retrieval class at Drexel University on October 22, 2009 started out with covering the new 3D structure viewer introduced recently at PLoS ONE to provide ideas for students doing a multimedia project this term. The current student answers to the chemistry publishing FAQ are then discussed. The reason for removing glatiramer acetate from ChemSpider is explained and a few databases (Wikipedia, PubChem, DrugBank) are visited that still contain the incorrect SMILES,...

This is a recording of the fourth class on Chemical Information Retrieval on Oct 15, 2009 at Drexel University. It starts with some tips on removing formatting from Wikispaces pages, the Drexel Cisco VPN client for accessing paid subscriptions off campus and how to link to a DOI. The first two assignments for the class are then described. The first involves summarizing each paragraph of an article and an option to use AcaWiki is demonstrated. The second involves filling in an FAQ for...

Jean-Claude Bradley presents on October 9, 2009 at the Northeastern Regional Meeting of the American Chemical Society in Hartford. This talk, entitled "Leveraging Transparency and Crowdsourcing in Chemistry Using Open Notebook Science", was part of a symposium on Publishing and Promoting Chemistry in the Internet Age. It consists of an overview of Open Notebook Science with some new content on solubility prediction algorithms written by Andrew Lang and a few example of students taking a...

Jean-Claude Bradley introduces Chemical Information Retrieval (CHEM 367 and CHEM 767) at Drexel University with an overview of topics to be covered. See class wiki at http://getcheminfo.wikispaces.com for details.

Jean-Claude Bradley presents at the American Chemical Society on August 16, 2009. The talk starts with highlighting how Open Notebook Science has been used to shed light on the recent report of using sodium hydride (NaH) as an oxidant. Next the Open Notebook Science Challenge is described, where ONS coupled to crowdsourcing is used to measure and share non-aqueous solubility data. Recent developments in using bots to contribute to the scientific process and applications to the Ugi reaction...

This talk covers Open Notebook Science from an information technology perspective. It was presented by Jean-Claude Bradley at the Drexel iSchool on November 11, 2008. Although solubility measurements and chemical reactions are mentioned the focus is more on how information is stored, retrieved and used using free and hosted services such as Blogger, GoogleDocs, Wikispaces, ChemSpider, CDD and others. The UsefulChem project and the Open Notebook Science Challenge are highlighted.