Sneak peek at Flare V3: New science and improved results
As we move closer to the release of Flare™ V3, let’s have a quick look at some interesting new functionality ...
Congratulations to Ryan G Coleman and Joel Karpiak from the Department of Pharmaceutical Chemistry, University of California San Francisco, who have been awarded the 2014 Teach-Discover-Treat ‘Cresset Award’. We look forward to seeing the details of their workflow at the ACS in San Francisco in August. Their workflow was the considered the best submission in challenge 3: CDPK1 Virtual Screening. Develop a virtual screening model for a parasitology drug target, the calcium-dependent protein kinase 1 (CDPK1) of Eimeria tenella, based on known SAR and/or liganded structures of this target in different species (Toxoplasma gondii, Cryptosporidium parvum) and use the model to select the next set of compounds for screening in order to identify high quality chemical starting points for optimization in E.tenella CDPK1. Read more.
Teach–Discover–Treat is An initiative of the COMP division of the ACS to provide high quality computational chemistry tutorials that impact education and drug discovery for neglected diseases.
The prize will be presented at the ACS Fall meeting, San Fancisco in August 2014.