submitted by: jcbradley
Jean-Claude Bradley presents the second lecture for Chemical Information Retrieval at Drexel University for Fall 2011 on September 30, 2011. The talk covers finding chemical property data on free and commercial databases, including Reaxys, SciFinder, ChemSpider and Google. An example is shown where an incorrect melting point for diazepam on the web and Reaxys was identified by carefully reading the original article. The use of Google Apps Scripts and other web services are covered....

Molecular Representation, Similarity and Search

submitted by: jcbradley
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....

Cheminfo Retrieval Class Six FA09

submitted by: jcbradley
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...

Multipolar representation of protein structure

linked profile(s): Phil
submitted by: jmath
Background That the structure determines the function of proteins is a central paradigm in biology. However, protein functions are more directly related to cooperative effects at the residue and multi-residue scales. As such, current representations based on atomic coordinates can be considered inadequate. Bridging the gap between atomic-level structure and overall protein-level functionality requires parameterizations of the protein structure (and other...
Authors: Apostol Gramada, Philip e Bourne