Evolutionary Algorithms in Drug Design

Authors:
Eric-Wubbo Lameijer;Thomas Bäck;Joost N. Kok;Ad P. Ijzerman
Affiliations:
Division of Medicinal Chemistry, Leiden/Amsterdam Center for Drug Research, Leiden University, Leiden, The Netherlands 2300;Aff2 Aff3;Leiden Institute of Advanced Computer Science, Leiden University, Leiden, The Netherlands 2333;Division of Medicinal Chemistry, Leiden/Amsterdam Center for Drug Research, Leiden University, Leiden, The Netherlands 2300
Venue:
Natural Computing: an international journal
Year:
2005

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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.