It seemed appropriate to include a new topic to the Open Drug Discovery Teams project: Lyme Disease. After a road trip through New England this summer, seeing signs everywhere warning visitors to be ultra careful not to do anything reckless such as walking anywhere near green foliage, then reading articles about how the disease is actually an underdiagnosed epidemic, it might be time to start thinking of it in the same terms as neglected tropical diseases.
As a continuation of the previous post about generating scaffolding schemes to help search for new tuberculosis drugs, the next step is to pose the question: what about known compounds that fit into the structure-activity scheme, but haven’t been tested for activity against TB? As it happens, this question can be answered by scripting in some preexisting functionality. Continue reading
One of the projects that has been keeping me busy lately is a structure data-mining exercise intended to reveal some interesting scaffold hypotheses that can contribute to research into finding new cures for tuberculosis. The process is at an early stage, but if you’re interested in taking a look at some of the preliminary results, you can view them here. Continue reading
Cheminformatics 2.0 