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Applications of Small Molecule Crystallography and the Cambridge Structural Database in Drug Design

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Crystal structures of small ligands are a source of valuable structural information helpful in the process of drug design (pharmacophore model elaborations, 3D QSAR, docking, and de novo design). In particular, small molecules crystallography can approach ligand-receptor binding by providing unique structural features both about the conformation (internal geometry) of the ligand(s) and about the intermolecular interaction potentially occurring within the active site of a target (enzyme / receptor). Small molecule crystal structure databases can also be used in three-dimensional search to identify new drug candidates. Future development in small molecule crystallography (e.g. powder diffraction) should also provide original solutions to complex problems related to polymorphism.
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Keywords: crystallography; enzyme

Document Type: Review Article

Affiliations: Institut de Recherches Wiame & Laboratoire de Microbiologie ULB; Campus Ceria, Av E. Gryzon, 1, B-1070 Brussels, Belgium.

Publication date: January 1, 2004

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