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J Chem Inf Model. 2009 Feb;49(2):308-17. doi: 10.1021/ci800344p.

Gaining insight into off-target mediated effects of drug candidates with a comprehensive systems chemical biology analysis.

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Lead Discovery Informatics and Preclinical Safety Profiling, CPC, Novartis Institutes for Biomedical Research, 250 Massachussetts Avenue, Cambridge, Massachusetts 02139, USA.


We present a workflow that leverages data from chemogenomics based target predictions with Systems Biology databases to better understand off-target related toxicities. By analyzing a set of compounds that share a common toxic phenotype and by comparing the pathways they affect with pathways modulated by nontoxic compounds we are able to establish links between pathways and particular adverse effects. We further link these predictive results with literature data in order to explain why a certain pathway is predicted. Specifically, relevant pathways are elucidated for the side effects rhabdomyolysis and hypotension. Prospectively, our approach is valuable not only to better understand toxicities of novel compounds early on but also for drug repurposing exercises to find novel uses for known drugs.

[Indexed for MEDLINE]

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