Predicting drug-target interactions from drug structure and protein sequence using novel convolutional neural networks

55Citations
Citations of this article
82Readers
Mendeley users who have this article in their library.

This article is free to access.

Abstract

Background: Accurate identification of potential interactions between drugs and protein targets is a critical step to accelerate drug discovery. Despite many relative experimental researches have been done in the past decades, detecting drug-target interactions (DTIs) remains to be extremely resource-intensive and time-consuming. Therefore, many computational approaches have been developed for predicting drug-target associations on a large scale. Results: In this paper, we proposed an deep learning-based method to predict DTIs only using the information of drug structures and protein sequences. The final results showed that our method can achieve good performance with the accuracies up to 92.0%, 90.0%, 92.0% and 90.7% for the target families of enzymes, ion channels, GPCRs and nuclear receptors of our created dataset, respectively. Another dataset derived from DrugBank was used to further assess the generalization of the model, which yielded an accuracy of 0.9015 and an AUC value of 0.9557. Conclusion: It was elucidated that our model shows improved performance in comparison with other state-of-the-art computational methods on the common benchmark datasets. Experimental results demonstrated that our model successfully extracted more nuanced yet useful features, and therefore can be used as a practical tool to discover new drugs. Availability: http://deeplearner.ahu.edu.cn/web/CnnDTI.htm.

Cite

CITATION STYLE

APA

Hu, S., Zhang, C., Chen, P., Gu, P., Zhang, J., & Wang, B. (2019). Predicting drug-target interactions from drug structure and protein sequence using novel convolutional neural networks. BMC Bioinformatics, 20. https://doi.org/10.1186/s12859-019-3263-x

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free