Small molecule crystallography in drug design.

Wouters, Johan; Ooms, Frédéric

doi:10.2174/1381612013397889

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Small molecule crystallography in drug design.

Wouters, Johan; Ooms, Frédéric

2001 • In Current Pharmaceutical Design, 7 (7), p. 529 - 545

Peer Reviewed verified by ORBi

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https://hdl.handle.net/2268/320305

DOI
10.2174/1381612013397889

PubMed
11375767

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Keywords :

Animals; Computer-Aided Design; Databases, Factual; Humans; Crystallography; Drug Design; Pharmacology; Drug Discovery

Abstract :

[en] 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.

Disciplines :

Chemistry

Author, co-author :

Wouters, Johan; Facultés Universitaires Notre-Dame de la Paix, Chimie Moleculaire Structurale, Namur, Belgium. johan.wouters@fundp.ac.be

Ooms, Frédéric ; Université de Liège - ULiège > HEC Liège Research > HEC Liège Research: Strategy & Performance for the Society ; Facultés Universitaires Notre-Dame de la Paix, Laboratoire de Chimie Moléculaire, Structurale, B-5000 Namur, Belgium

Language :

English

Title :

Small molecule crystallography in drug design.

Publication date :

May 2001

Journal title :

Current Pharmaceutical Design

ISSN :

1381-6128

eISSN :

1873-4286

Publisher :

Bentham Science Publishers Ltd., United Arab Emirates

Volume :

Issue :

Pages :

529 - 545

Peer reviewed :

Peer Reviewed verified by ORBi

Additional URL :

http://eurekaselect.com/article/download/65035

Available on ORBi :

since 02 July 2024

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