Abstract
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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Cite this chapter as:
Johan Wouters, Frédéric Ooms ;Applications of Small Molecule Crystallography and the Cambridge Structural Database in Drug Design, Frontiers in Medicinal Chemistry (2004) 1: 595. https://doi.org/10.2174/978160805204210401010595
DOI https://doi.org/10.2174/978160805204210401010595 |
Print ISSN 1567-2042 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5763 |