cheminformatics

Khalid Baig Mirza defends his Ph.D. thesis at Drexel University on December 6, 2010 (advisor JC Bradley). He first discusses Open Notebook Science and his contribution to the sodium hydride oxidation controversy. Then he describes the UsefulChem project, involving the use of the Ugi reaction as an approach to synthesizing new anti-malarial agents, including a few unexpected side reactions and challenges. Finally he presents an overview of the ONS Solubility Challenge and its application to...

Dana Vanderwall, Associate Director of Cheminformatics at Bristol-Myers Squibb, presented at Drexel University for Jean-Claude Bradley's Chemical Information Retrieval class on December 2, 2010. The first part covers "Cheminformatics & The evolving relationship between data in the public domain & pharma" and includes a general discussion of modern drug discovery and the details of a malaria dataset recently released from the pharmaceutical industry to the public. The second part describes...

Jean-Claude Bradley presents on "The implications of Open Notebook Science and other new forms of scientific communication for Nanoinformatics" at the Nanoinformatics 2010 conference on November 3, 2010. The presentation first covers the use of the laboratory knowledge management system SMIRP for nanotechnology applications during the period of 1999-2001 at Drexel University. The exporting of single experiments from SMIRP and publication to the Chemistry Preprint Archive is then described...

Elizabeth Brown from the Binghamton University Libraries presents on "Web 0.0/1.0/2.0/3.0 and Chemical Information" on October 21, 2010 as a guest lecturer for Jean-Claude Bradley's class on Chemical Information Retrieval at Drexel University. An analogy to art is made to illustrate the differences between these communication platforms.

Jean-Claude Bradley delivers the lecture for the second class of Chemical Information Retrieval 2010 at Drexel University on September 30, 2010. This is mainly an overview of using Beilstein Crossfire, SciFinder and ChemSpider to find chemical properties.

Jean-Claude Bradley presents a condensed version of ongoing work in his laboratory at Drexel University. Topics covered include Open Notebook Science for malaria drug discovery, the Ugi reaction and the ONS Challenge, a crowdsourcing initiative to collect non-aqueous solubility measurements. Some recent work on using web services to leverage these datasets is also discussed.

Jean-Claude Bradley presents on "Technology and Students - Mix, Match or Miss?" at the Villanova Teaching and Learning Strategies Symposium on May 13, 2010. Topics covered include screencasting, wikis, games and Second Life, with a particular focus on student response to these technologies.

Jean-Claude Bradley presents at the Drexel E-Learning 2.0 Conference on March 25, 2010. The talk covers the educational uses of screencasting, wikis, blogs, games, Google Spreadsheets and Second Life.

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....