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Large compound databases for structure-activity relationships studies in drug discovery Export

by: Thomas Scior, Philippe Bemard, Jose, Gerald
MINI-REVIEWS IN MEDICINAL CHEMISTRY, Vol. 7, No. {8}. (AUG 2007), pp. 851-860.

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bibtex chemical computational data docking focused gpdbnet hopping libraries library ligand-target mining privileged scaffold screening structures

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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.


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