242nd ACS National Meeting Denver, Aug 28 – Sept 1, 2011 CINF Division Dear Colleagues, we are organizing an ACS symposium, focusing on the use of High Content Screening (HCS) for small molecule applications. High content screens, while resource intensive, are capable of providing a detailed view of the phenotypic effects of small molecules. Traditional […]
Drug-Target Networks & Polypharmacology
I came across Takigawa et al where they address polypharmacology by investigating drug-target pairs. Their approach is to simultaneously identify substructures from the ligand and subsequences from the target and combine this information to suggest drug-target pairs that represent some form of polypharmacology. More specifically their hypothesis is that “polypharmacological principles” are embedded in a […]
Tree Widths and Chemical Graphs
A few days back, Aaron posted a question regarding the use of the tree width of a graph (intuitively, a measure of how tree like a graph is) in a chemical context. The paper that he pointed to was not very informative in terms of chemical applications. The discussion thread then expanded to asking about […]
Cheminformatics and Hotness (or lack thereof)
A few days back I discussed some thoughts on cheminformatics vis a vis bioinformatics, inspired by a review by Aaron Sterling. In that thread, Steven Salzberg made a comment, stating … In my opinion, it is not a “hot” field, though, in part for some of the reasons mentioned in the post – particularly the […]
Cheminformatics – the New World for TCS?
A few weeks back Aaron Sterling posted a review of the Handbook of Cheminformatics Algorithms (in which I have a chapter). Aaron notes … my goal for the project changed from just a review of a book, to an attempt to build a bridge between theoretical computer science and computational chemistry … The review/bridging was […]