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

Scheiber, Josef and Chen, Bin and Milik, Mariusz and Sukuru, Sai Chetan and Bender, Andreas and Mikhailov, Dmitri and Whitebread, Steven and Hamon, Jacques and Azzaoui, Kamal and Urban, Laszlo and Glick, Meir and Davies, John and Jenkins, Jeremy (2009) Gaining insight into off-target mediated effects of drug candidates with a comprehensive systems chemical biology analysis. Journal of Chemical Information and Modeling, 49 (2). pp. 308-317. ISSN 1549-9596

Abstract

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.

Item Type: Article
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Date Deposited: 14 Dec 2009 13:48
Last Modified: 31 Jan 2013 00:53
URI: https://oak.novartis.com/id/eprint/1500

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