Frontiers in Medicinal Chemistry

Volume: 1

Indexed in: Scopus, EMBASE, Chemical Abstracts, EBSCO, Ulrich's Periodicals Directory.

Frontiers in Medicinal Chemistry is a book series devoted to the review of areas of important topical interest to medicinal chemists and others in allied disciplines. Frontiers in Medicinal Chemistry ...
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Applications of Small Molecule Crystallography and the Cambridge Structural Database in Drug Design

Pp. 595-606 (12)

Johan Wouters and Frédéric Ooms


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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