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Drug Combinations: Mathematical Modeling and Networking Methods

Wireless Information Network Laboratory (WINLAB), Rutgers, The State University of New Jersey, New Brunswick, NJ 08901, USA
Author to whom correspondence should be addressed.
Current address: Technology Centre of New Jersey, 671 Route 1 South, North Brunswick, NJ 08902-3390, USA.
Pharmaceutics 2019, 11(5), 208;
Received: 12 February 2019 / Revised: 24 April 2019 / Accepted: 27 April 2019 / Published: 2 May 2019
Treatments consisting of mixtures of pharmacological agents have been shown to have superior effects to treatments involving single compounds. Given the vast amount of possible combinations involving multiple drugs and the restrictions in time and resources required to test all such combinations in vitro, mathematical methods are essential to model the interactive behavior of the drug mixture and the target, ultimately allowing one to better predict the outcome of the combination. In this review, we investigate various mathematical methods that model combination therapies. This survey includes the methods that focus on predicting the outcome of drug combinations with respect to synergism and antagonism, as well as the methods that explore the dynamics of combination therapy and its role in combating drug resistance. This comprehensive investigation of the mathematical methods includes models that employ pharmacodynamics equations, those that rely on signaling and how the underlying chemical networks are affected by the topological structure of the target proteins, and models that are based on stochastic models for evolutionary dynamics. Additionally, this article reviews computational methods including mathematical algorithms, machine learning, and search algorithms that can identify promising combinations of drug compounds. A description of existing data and software resources is provided that can support investigations in drug combination therapies. Finally, the article concludes with a summary of future directions for investigation by the research community. View Full-Text
Keywords: drug combinations; mathematical modeling; pharmacodynamics; network medicine; signaling network; evolutionary dynamics drug combinations; mathematical modeling; pharmacodynamics; network medicine; signaling network; evolutionary dynamics
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Vakil, V.; Trappe, W. Drug Combinations: Mathematical Modeling and Networking Methods. Pharmaceutics 2019, 11, 208.

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