Prediction of Drug-target Binding Affinity by An Ensemble Lear ning System with Network Fusion Information

Abstract

Background: Verifying interactions between drugs and targets is key to discover new drugs. Many computational methods have been developed to predict drug-target interactions and performed successfully, but challenges still exist in the field. Objective: We have made an attempt to develop a machine learning method to predict drug-target affinity, which can determine the strength of the binding relationship between drug and target. Methods: This paper proposes an integrated machine learning system for drug-target binding affinity prediction based on network fusion. First, multiple similarity networks representing drugs or targets are calculated. Second, multiple networks representing drugs (targets) are fused separately. Finally, the characteristic information of splicing drugs and targets was used for model construction and training. By integrating multiple similarity networks, the model fully embodies the complementarity of network information, and the most complete features of information can be obtained after the redundancy is removed. Results: Experimental results showed that our model obtained good results for DTI binding affinity. Conclusion: It is still challenging to predict drug-target affinity. This paper proposes to use an integrated system of fusion network information for addressing the issue, and the proposed method performs well, which can provide a certain data basis for the subsequent work.