Modeling DTA by Combining Multiple-Instance Learning with a Private-Public Mechanism

The prediction of the strengths of drug–target interactions, also called drug–target binding affinities (DTA), plays a fundamental role in facilitating drug discovery, where the goal is to find prospective drug candidates. With the increase in the number of drug–protein interactions, machine learning techniques, especially deep learning methods, have become applicable for drug–target interaction discovery because they significantly reduce the required experimental workload. In this paper, we present a spontaneous formulation of the DTA prediction problem as an instance of multi-instance learning. We address the problem in three stages, first organizing given drug and target sequences into instances via a private-public mechanism, then identifying the predicted scores of all instances in the same bag, and finally combining all the predicted scores as the output prediction. A comprehensive evaluation demonstrates that the proposed method outperforms other state-of-the-art methods on three benchmark datasets.