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In Silico Machine Learning Methods in Drug Development

[ Vol. 14 , Issue. 16 ]


Dimitar A. Dobchev, Girinath G. Pillai and Mati Karelson   Pages 1913 - 1922 ( 10 )


Machine learning (ML) computational methods for predicting compounds with pharmacological activity, specific pharmacodynamic and ADMET (absorption, distribution, metabolism, excretion and toxicity) properties are being increasingly applied in drug discovery and evaluation. Recently, machine learning techniques such as artificial neural networks, support vector machines and genetic programming have been explored for predicting inhibitors, antagonists, blockers, agonists, activators and substrates of proteins related to specific therapeutic targets. These methods are particularly useful for screening compound libraries of diverse chemical structures, “noisy” and high-dimensional data to complement QSAR methods, and in cases of unavailable receptor 3D structure to complement structure-based methods. A variety of studies have demonstrated the potential of machine-learning methods for predicting compounds as potential drug candidates. The present review is intended to give an overview of the strategies and current progress in using machine learning methods for drug design and the potential of the respective model development tools. We also regard a number of applications of the machine learning algorithms based on common classes of diseases.


Machine learning, support vector machine, genetic programming, artificial neural network, QSAR.


Department of Chemistry, Tallinn University of Technology, Akadeemia tee 15, Tallinn 19086, Estonia.

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