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Comb Chem High Throughput Screen. 2019 Jul 1. doi: 10.2174/1386207322666190702103927. [Epub ahead of print]

Drug target group prediction with multiple drug networks.

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College of Information Engineering, Shanghai Maritime University, Shanghai 201306. China.
Faculty of Engineering, University of Toyama, Toyama. Japan.



Identification of drug-target interaction is essential in drug discovery. It is beneficial to predict unexpected therapeutic or adverse side effects of drugs. To date, several computational methods have been proposed to predict drug-target interactions because they were quick and low cost compared with traditional wet experiments.


In this study, we investigated this problem in a different way. According to KEGG, drugs were classified into several groups based on their target proteins. A multi-label classification model was presented to assign drugs into correct target groups. To make full use of known drug properties, five networks were constructed, each of which represented drug associations in one property. A powerful network embedding method, Mashup, was adopted to extract drug features from above-mentioned networks, based on which several machine learning algorithms, including RAndom k-labELsets (RAKEL) algorithm, Label Powerset (LP) algorithm and support vector machine (SVM), were used to build the classification model.


Tenfold cross-validation yielded the accuracy of 0.839, exact match of 0.816 and hamming loss of 0.037, indicating the good performance of the model. The contribution of each network was also analyzed. Furthermore, the network model with multiple networks was superior to that with certain single network and classic model, indicating the superiority of the proposed model.


Meka; Mulan; drug target group; drug-target interaction; multiple drug networks; support vector machine

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