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Mini-Reviews in Medicinal Chemistry

Editor-in-Chief

ISSN (Print): 1389-5575
ISSN (Online): 1875-5607

Large Compound Databases for Structure-Activity Relationships Studies in Drug Discovery

Author(s): Thomas Scior, Philippe Bernard, Jose Luis Medina-Franco and Gerald. M. Maggiora

Volume 7, Issue 8, 2007

Page: [851 - 860] Pages: 10

DOI: 10.2174/138955707781387858

Price: $65

Abstract

Large libraries of chemical compounds reflect the exponentially growing data-enrichment in drug discovery that trends towards fully automated informatics solutions to study structure - activity relationships by screening docked ligand candidates to biological target structures. We review otherwise disseminated user descriptions of mainly public databases with free access and also our integrated data mining tool GPDBnet for phyto-pharmacology.

Keywords: Chemical libraries, data mining, focused library, computational screening, privileged structures, scaffold hopping, ligand - target docking, GPDBnet


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