Small Molecule Crystallography in Drug Design

Authors: Wouters, J.; Ooms, F.

Source: Current Pharmaceutical Design, Volume 7, Number 7, 1 May 2001 , pp. 529-545(17)

Publisher: Bentham Science Publishers

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Abstract:

Crystal structures of small molecules (i.e. isolated 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). Indeed, structural data obtained from 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.

Keywords: Small Molecule Crystallography; 3D QSAR; protein coupled; structure based drug design; Non Polar Molecules; Retinoic acid crystallizes; neuraminidase; Fab fragment; free energy solution; MIMUMBA program; protein ligand docking

Document Type: Review article

DOI: http://dx.doi.org/10.2174/1381612013397889

Publication date: 2001-05-01

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Current Pharmaceutical Design publishes timely in-depth reviews covering all aspects of current research in rational drug design. Each issue is devoted to a single major therapeutic area. A Guest Editor who is an acknowledged authority in a therapeutic field has solicits for each issue comprehensive and timely reviews from leading researchers in the pharmaceutical industry and academia.

Each thematic issue of Current Pharmaceutical Design covers all subject areas of major importance to modern drug design, including: medicinal chemistry, pharmacology, drug targets and disease mechanism.