Crystal structure information aids drug discovery and development

CINF 49

Frank H. Allen, allen@ccdc.cam.ac.uk, 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