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Predicting Drug-target Interactions via FM-DNN Learning
Current Bioinformatics ( IF 4 ) Pub Date : 2019-12-31 , DOI: 10.2174/1574893614666190227160538
Jihong Wang 1 , Hao Wang 1 , Xiaodan Wang 2 , Huiyou Chang 1
Affiliation  

Background: Identifying Drug-Target Interactions (DTIs) is a major challenge for current drug discovery and drug repositioning. Compared to traditional experimental approaches, in silico methods are fast and inexpensive. With the increase in open-access experimental data, numerous computational methods have been applied to predict DTIs.

Methods: In this study, we propose an end-to-end learning model of Factorization Machine and Deep Neural Network (FM-DNN), which emphasizes both low-order (first or second order) and high-order (higher than second order) feature interactions without any feature engineering other than raw features. This approach combines the power of FM and DNN learning for feature learning in a new neural network architecture.

Results: The experimental DTI basic features include drug characteristics (609), target characteristics (1819), plus drug ID, target ID, total 2430. We compare 8 models such as SVM, GBDT, WIDE-DEEP etc, the FM-DNN algorithm model obtains the best results of AUC(0.8866) and AUPR(0.8281).

Conclusion: Feature engineering is a job that requires expert knowledge, it is often difficult and time-consuming to achieve good results. FM-DNN can auto learn a lower-order expression by FM and a high-order expression by DNN.FM-DNN model has outstanding advantages over other commonly used models.



中文翻译:

通过FM-DNN学习预测药物-靶标相互作用

背景:识别药物-靶标相互作用(DTI)是当前药物发现和药物重新定位的主要挑战。与传统的实验方法相比,计算机方法是快速且廉价的。随着开放存取实验数据的增加,许多计算方法已应用于预测DTI。

方法:在这项研究中,我们提出了因子分解机器和深度神经网络(FM-DNN)的端到端学习模型,该模型强调低阶(一阶或二阶)和高阶(高于二阶) )功能交互,除了原始功能外,没有任何其他功能工程。这种方法结合了FM和DNN学习的功能,可以在新的神经网络体系结构中进行特征学习。

结果:实验性DTI的基本特征包括药物特征(609),目标特征(1819),以及药物ID,目标ID,总数2430。我们比较了8种模型,例如SVM,GBDT,WIDE-DEEP等,FM-DNN算法模型获得了AUC(0.8866)和AUPR(0.8281)的最佳结果。

结论:特征工程是一项需要专家知识的工作,要获得良好的结果通常很困难且耗时。FM-DNN可以通过FM自动学习低阶表达式,并可以通过DNN自动学习高阶表达式。FM-DNN模型相对于其他常用模型具有突出的优势。

更新日期:2019-12-31
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