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Chem Res Toxicol. 2015 Oct 19;28(10):1875-87. doi: 10.1021/acs.chemrestox.5b00260. Epub 2015 Sep 21.

Large-Scale Predictive Drug Safety: From Structural Alerts to Biological Mechanisms.

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Chemotargets SL , Parc Científic de Barcelona, Baldiri Reixac 4 (TI-05A7), 08028 Barcelona, Catalonia, Spain.
Systems Pharmacology, Research Program on Biomedical Informatics (GRIB), IMIM Hospital del Mar Medical Research Institute and University Pompeu Fabra , Parc de Recerca Biomèdica, Doctor Aiguader 88, 08003 Barcelona, Catalonia, Spain.


The recent explosion of data linking drugs, proteins, and pathways with safety events has promoted the development of integrative systems approaches to large-scale predictive drug safety. The added value of such approaches is that, beyond the traditional identification of potentially labile chemical fragments for selected toxicity end points, they have the potential to provide mechanistic insights for a much larger and diverse set of safety events in a statistically sound nonsupervised manner, based on the similarity to drug classes, the interaction with secondary targets, and the interference with biological pathways. The combined identification of chemical and biological hazards enhances our ability to assess the safety risk of bioactive small molecules with higher confidence than that using structural alerts only. We are still a very long way from reliably predicting drug safety, but advances toward gaining a better understanding of the mechanisms leading to adverse outcomes represent a step forward in this direction.

[Indexed for MEDLINE]

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