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