Applications of Small Molecule Crystallography and the Cambridge Structural Database in Drug Design
- Authors: Johan Wouters1, Frédéric Ooms2
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View Affiliations Hide Affiliations1 Institut de Recherches Wiame, Campus Ceria, Av E. Gryzon 1, B 1070 Brussels, Belgium, Belgium 2 Institut de Recherches Wiame, Campus Ceria, Av E. Gryzon 1, B 1070 Brussels, Belgium, Belgium
- Source: Frontiers in Medicinal Chemistry: Volume 1 , pp 595-606
- Publication Date: January 2004
- Language: English
Applications of Small Molecule Crystallography and the Cambridge Structural Database in Drug Design, Page 1 of 1
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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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