Small Molecule Crystallography in Drug Design

Title: Small Molecule Crystallography in Drug Design

Volume: 7 Issue: 7

Author(s): Johan Wouters and Frederic Ooms

Affiliation:

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

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.

Cite this article as:

Wouters Johan and Ooms Frederic, Small Molecule Crystallography in Drug Design, Current Pharmaceutical Design 2001; 7 (7) . https://dx.doi.org/10.2174/1381612013397889