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Evolutionary Algorithms in Drug Design

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Abstract

Designing a drug is the process of finding or creating a molecule which has a specific activity on a biological organism. Drug design is difficult since there are only few molecules that are both effective against a certain disease and exhibit other necessary physiological properties, such as absorption by the body and safety of use. The main problem of drug design is therefore how to explore the chemical space of many possible molecules to find the few suitable ones. Computational methods are increasingly being used for this purpose, among them evolutionary algorithms. This review will focus on the applications of evolutionary algorithms in drug design, in which evolutionary algorithms are used both to create new molecules and to construct methods for predicting the properties of real or yet unexisting molecules. We will also discuss the progress and problems of application of evolutionary algorithms in this field, as well as possible developments and future perspectives.

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Authors and Affiliations

  1. Division of Medicinal Chemistry, Leiden/Amsterdam Center for Drug Research, Leiden University, P.O. Box 9502, 2300, Leiden, RA, The Netherlands

    Eric-Wubbo Lameijer & AD P. Ijzerman

  2. Leiden Institute of Advanced Computer Science, Leiden University, Niels Bohrweg 1, 2333, CA, Leiden, The Netherlands

    Thomas Bäck & Joost N. Kok

  3. NuTech Solutions GmbH, Martin-Sch meisser-Weg 15, 44227, Dortmund, Germany

    Thomas Bäck

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  1. Eric-Wubbo Lameijer
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  2. Thomas Bäck
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Correspondence to AD P. Ijzerman.

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Lameijer, EW., Bäck, T., Kok, J.N. et al. Evolutionary Algorithms in Drug Design. Nat Comput 4, 177–243 (2005). https://doi.org/10.1007/s11047-004-5237-8

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