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Modelling of compound combination effects and applications to efficacy and toxicity: state-of-the-art, challenges and perspectives.

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Bulusu, Krishna C 
Guha, Rajarshi 
Mason, Daniel J 
Lewis, Richard PI 
Muratov, Eugene 


The development of treatments involving combinations of drugs is a promising approach towards combating complex or multifactorial disorders. However, the large number of compound combinations that can be generated, even from small compound collections, means that exhaustive experimental testing is infeasible. The ability to predict the behaviour of compound combinations in biological systems, whittling down the number of combinations to be tested, is therefore crucial. Here, we review the current state-of-the-art in the field of compound combination modelling, with the aim to support the development of approaches that, as we hope, will finally lead to an integration of chemical with systems-level biological information for predicting the effect of chemical mixtures.



Animals, Drug Combinations, Drug Interactions, Drug Therapy, Combination, Gene Expression, Humans, Models, Biological, RNA

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Drug Discov Today

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Elsevier BV
European Research Council (336159)
KB, YKM and AB thank the European Research Commission (ERC Starting Grant 2013 to AB) for funding. DJM thanks Unilever and RL thanks the EPSRC for funding. EM thanks the financial support from NIH (GM 096967), EPA (RD 83499901), and UNC (2014 Junior Faculty Development Award). MC was supported by the Turkish Academy of Sciences GEBIP Programme.