DeepFusionDTA: drug-target binding affinity prediction with information fusion and hybrid deep-learning ensemble model.

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Abstract

Identification of drug-target interaction (DTI) is the most important issue in the broad field of drug discovery. Most of computational methods to predict DTI are proposed to solve a binary classification problem, which ignore the influence of binding strength. Therefore, drug-target binding affinity prediction is still a challenging issue. Currently, lots of studies only extract sequence information that lacks feature-rich representation, but we consider more spatial features in order to merge various data in drug and target spaces. In this study, we propose a two-stage deep neural network ensemble model for detecting drug-target binding affinity, called DeepFusionDTA, via various information analysis modules. First stage is to utilize sequence and structure information to generate fusion feature map of candidate protein and drug pair through various analysis modules based deep learning. Second stage is to apply bagging-based ensemble learning strategy for regression prediction, and we obtain outstanding results by combining the advantages of various algorithms in efficient feature abstraction and regression calculation. Importantly, we evaluate our novel method, DeepFusionDTA, which delivers 1.5% CI increase on KIBA dataset and 1.0% increase on Davis dataset, by comparing with existing prediction tools, DeepDTA.