Large Compound Databases for Structure-Activity Relationships Studies in Drug Discovery
Thomas Scior, Philippe Bernard, Jose Luis Medina-Franco and Gerald. M. Maggiora
Affiliation: Departamento de Farmacia, Facultad de Ciencias Quimicas, Benemerita Universidad Autonoma de Puebla, Puebla, Pue, Mexico.
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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