CheminfostreamNews and views from the world of chemical information, modeling and informatics applied to drug discoveryStructure-based Drug Design- October 4, 2007 Structurally-informed approaches have increasingly demonstrated their value in drug design since the first biologically-relevant X-ray structures became available 30 years ago. The impact of these methods and technologies on early lead discovery and lead optimization is significant. Issues that are of current relevance include: - Are we maximizing the use of (the never-ending, increasing) current computer power in Structure-based Drug Design (SBDD) - Virtual Screening (VS) is usually applied...http://barryhardy.blogs.com/cheminfostream/2007/10/structure-based.html Fragment-based Drug Discovery- October 3, 2007 Fragment-based drug discovery (FBDD) is a rapidly emerging field to identifying novel, small molecule, preclinical development candidates. Because traditional high-throughput screening has had its challenges, due to the complexity and relatively large size of the compounds routinely being screened, FBDD had been gaining momentum as an alternative approach. It starts with very small, low molecular weight, drug fragments which have the potential to keep the overall complexity and molecular weight.http://barryhardy.blogs.com/cheminfostream/2007/10/fragment-based-.html Structural Biology and Structure-based Drug Design- October 2, 2007 On 16 October 2007 we will hold an eCheminfo Community of Practice conference session at Bryn Mawr College, Philadelphia to discuss latest advances in structural biology related to drug discovery. The session will be chaired by Max Cummings (Tibotec Pharmaceuticals) and includes a knowledgeable panel of speakers and discussion leaders: Charles Lesburg (Schering-Plough), Heather Carlson (University of Michigan), Gerard Kleywegt (University of Uppsala), Paul Labute (CCG), Alan Cheng (Amgen), and.http://barryhardy.blogs.com/cheminfostream/2007/10/structural-biol.html |