Crystal structure information aids drug discovery and development


Frank H. Allen,, Cambridge Crystallographic Data Centre (CCDC), 12 Union Road, Cambridge, CB2 1EZ, United Kingdom
Experimental observations of conformational preferences and intermolecular interactions in small-molecule crystal structures have been of fundamental importance in computational drug discovery since the early 1980s. The Cambridge Structural Database (CSD) now contains almost half a million crystal structures, and is used to generate two searchable knowledge-based libraries: Mogul, containing substructure-based distributions and statistics derived from more than 20 million bond lengths, angles and torsions, and IsoStar, containing over 20,000 scatterplots of non-bonded interactions between chemical functional groups. The talk will summarise applications of structural knowledge in chemistry, drug discovery and, more recently, in drug development and formulation. The inter-relationship between experimental information and computational results will also be discussed.

Herman Skolnik Award Symposium
8:30 AM-11:45 AM, Tuesday, August 18, 2009 Walter E. Washington Convention Center -- 204C, Oral

Division of Chemical Information

The 238th ACS National Meeting, Washington, DC, August 16-20, 2009