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Computational Methods for Drug Repurposing pp 239–254Cite as

Computational Prediction of Drug-Target Interactions via Ensemble Learning

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Part of the book series: Methods in Molecular Biology ((MIMB,volume 1903))

Abstract

Therapeutic effects of drugs are mediated via interactions between them and their intended targets. As such, prediction of drug-target interactions is of great importance. Drug-target interaction prediction is especially relevant in the case of drug repositioning where attempts are made to repurpose old drugs for new indications. While experimental wet-lab techniques exist for predicting such interactions, they are tedious and time-consuming. On the other hand, computational methods also exist for predicting interactions, and they do so with reasonable accuracy. In addition, computational methods can help guide their wet-lab counterparts by recommending interactions for further validation. In this chapter, a computational method for predicting drug-target interactions is presented. Specifically, we describe a machine learning method that utilizes ensemble learning to perform predictions. We also mention details pertaining to the preparation of the data required for the prediction effort and demonstrate how to evaluate and improve prediction performance.

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Author information

Authors and Affiliations

  1. Biomedical Informatics Lab, School of Computer Science and Engineering, Nanyang Technological University, Singapore, Singapore

    Ali Ezzat

  2. Data Analytics Department, Institute for Infocomm Research, A-Star, Singapore, Singapore

    Min Wu & Xiaoli Li

  3. Division of Software and Information Systems, School of Computer Science and Engineering, Nanyang Technological University, Singapore, Singapore

    Chee-Keong Kwoh

Authors
  1. Ali Ezzat
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  2. Min Wu
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  3. Xiaoli Li
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  4. Chee-Keong Kwoh
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Corresponding author

Correspondence to Ali Ezzat .

Editor information

Editors and Affiliations

  1. Insilico Medicine, Inc., Rockville, MD, USA

    Quentin Vanhaelen

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Ezzat, A., Wu, M., Li, X., Kwoh, CK. (2019). Computational Prediction of Drug-Target Interactions via Ensemble Learning. In: Vanhaelen, Q. (eds) Computational Methods for Drug Repurposing. Methods in Molecular Biology, vol 1903. Humana Press, New York, NY. https://doi.org/10.1007/978-1-4939-8955-3_14

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  • DOI: https://doi.org/10.1007/978-1-4939-8955-3_14

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  • Publisher Name: Humana Press, New York, NY

  • Print ISBN: 978-1-4939-8954-6

  • Online ISBN: 978-1-4939-8955-3

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