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      Trader as a new optimization algorithm predicts drug-target interactions efficiently

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          Abstract

          Several machine learning approaches have been proposed for predicting new benefits of the existing drugs. Although these methods have introduced new usage(s) of some medications, efficient methods can lead to more accurate predictions. To this end, we proposed a novel machine learning method which is based on a new optimization algorithm, named Trader. To show the capabilities of the proposed algorithm which can be applied to the different scope of science, it was compared with ten other state-of-the-art optimization algorithms based on the standard and advanced benchmark functions. Next, a multi-layer artificial neural network was designed and trained by Trader to predict drug-target interactions (DTIs). Finally, the functionality of the proposed method was investigated on some DTIs datasets and compared with other methods. The data obtained by Trader showed that it eliminates the disadvantages of different optimization algorithms, resulting in a better outcome. Further, the proposed machine learning method was found to achieve a significant level of performance compared to the other popular and efficient approaches in predicting unknown DTIs. All the implemented source codes are freely available at https://github.com/LBBSoft/Trader.

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          Most cited references38

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          Prediction of drug–target interaction networks from the integration of chemical and genomic spaces

          Motivation: The identification of interactions between drugs and target proteins is a key area in genomic drug discovery. Therefore, there is a strong incentive to develop new methods capable of detecting these potential drug–target interactions efficiently. Results: In this article, we characterize four classes of drug–target interaction networks in humans involving enzymes, ion channels, G-protein-coupled receptors (GPCRs) and nuclear receptors, and reveal significant correlations between drug structure similarity, target sequence similarity and the drug–target interaction network topology. We then develop new statistical methods to predict unknown drug–target interaction networks from chemical structure and genomic sequence information simultaneously on a large scale. The originality of the proposed method lies in the formalization of the drug–target interaction inference as a supervised learning problem for a bipartite graph, the lack of need for 3D structure information of the target proteins, and in the integration of chemical and genomic spaces into a unified space that we call ‘pharmacological space’. In the results, we demonstrate the usefulness of our proposed method for the prediction of the four classes of drug–target interaction networks. Our comprehensively predicted drug–target interaction networks enable us to suggest many potential drug–target interactions and to increase research productivity toward genomic drug discovery. Availability: Softwares are available upon request. Contact: Yoshihiro.Yamanishi@ensmp.fr Supplementary information: Datasets and all prediction results are available at http://web.kuicr.kyoto-u.ac.jp/supp/yoshi/drugtarget/.
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            A novel meta-heuristic optimization algorithm: Thermal exchange optimization

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              Drug-target interaction prediction from chemical, genomic and pharmacological data in an integrated framework

              Motivation: In silico prediction of drug–target interactions from heterogeneous biological data is critical in the search for drugs and therapeutic targets for known diseases such as cancers. There is therefore a strong incentive to develop new methods capable of detecting these potential drug–target interactions efficiently. Results: In this article, we investigate the relationship between the chemical space, the pharmacological space and the topology of drug–target interaction networks, and show that drug–target interactions are more correlated with pharmacological effect similarity than with chemical structure similarity. We then develop a new method to predict unknown drug–target interactions from chemical, genomic and pharmacological data on a large scale. The proposed method consists of two steps: (i) prediction of pharmacological effects from chemical structures of given compounds and (ii) inference of unknown drug–target interactions based on the pharmacological effect similarity in the framework of supervised bipartite graph inference. The originality of the proposed method lies in the prediction of potential pharmacological similarity for any drug candidate compounds and in the integration of chemical, genomic and pharmacological data in a unified framework. In the results, we make predictions for four classes of important drug–target interactions involving enzymes, ion channels, GPCRs and nuclear receptors. Our comprehensively predicted drug–target interaction networks enable us to suggest many potential drug–target interactions and to increase research productivity toward genomic drug discovery. Supplementary information: Datasets and all prediction results are available at http://cbio.ensmp.fr/~yyamanishi/pharmaco/. Availability: Softwares are available upon request. Contact: yoshihiro.yamanishi@ensmp.fr
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                Author and article information

                Contributors
                amasoudin@ut.ac.ir
                Journal
                Sci Rep
                Sci Rep
                Scientific Reports
                Nature Publishing Group UK (London )
                2045-2322
                27 June 2019
                27 June 2019
                2019
                : 9
                : 9348
                Affiliations
                [1 ]ISNI 0000 0004 0612 7950, GRID grid.46072.37, Laboratory of systems Biology and Bioinformatics (LBB), Institute of Biochemistry and Biophysics, , University of Tehran, ; Tehran, Iran
                [2 ]ISNI 0000 0001 2174 8913, GRID grid.412888.f, Research Center for Pharmaceutical Nanotechnology, Biomedicine Institute, , Tabriz University of Medical Sciences, ; Tabriz, Iran
                [3 ]ISNI 0000 0001 0166 0922, GRID grid.411705.6, Drug Design and Development Research Center, The Institute of Pharmaceutical Sciences (TIPS), , Tehran University of Medical Sciences, ; Tehran, 14176-53955 Iran
                Author information
                http://orcid.org/0000-0003-0067-2475
                http://orcid.org/0000-0002-8559-1668
                Article
                45814
                10.1038/s41598-019-45814-8
                6597553
                31249365
                63892ca8-f51b-4fb5-a36d-5d54a0aa407b
                © The Author(s) 2019

                Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

                History
                : 18 January 2019
                : 17 June 2019
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                © The Author(s) 2019

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                machine learning,data mining
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                machine learning, data mining

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