Large compound databases for structure-activity relationships studies in drug discovery.
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.
Scior
Thomas
T
Departamento de Farmacia, Facultad de Ciencias Químicas, Benemérita Universidad Autónoma de Puebla, Puebla, Pue, México. tscior@siu.buap.mx
Bernard
Philippe
P
Medina-Franco
José Luis
JL
Maggiora
Gerald M
GM
D016208:Databases, Factual; D015195:Drug Design; D016247:Information Storage and Retrieval; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D013329:Structure-Activity Relationship
D004364:Pharmaceutical Preparations