Associative Learning Mechanism for Drug-Target Interaction Prediction

TL;DR

This paper introduces a novel drug-target affinity prediction model that leverages interactive learning and autoencoder mechanisms to improve molecular feature extraction and interpretability, outperforming existing methods.

Contribution

It proposes a new DTA prediction approach combining interactive learning with autoencoders, enhancing feature capture and model interpretability in drug-target interaction prediction.

Findings

MT-DTA achieves superior prediction accuracy compared to other methods.

The model maximizes evidence lower bound (ELBO), improving distribution consistency.

Experimental results validate the effectiveness of the proposed approach.

Abstract

As a necessary process in drug development, finding a drug compound that can selectively bind to a specific protein is highly challenging and costly. Drug-target affinity (DTA), which represents the strength of drug-target interaction (DTI), has played an important role in the DTI prediction task over the past decade. Although deep learning has been applied to DTA-related research, existing solutions ignore fundamental correlations between molecular substructures in molecular representation learning of drug compound molecules/protein targets. Moreover, traditional methods lack the interpretability of the DTA prediction process. This results in missing feature information of intermolecular interactions, thereby affecting prediction performance. Therefore, this paper proposes a DTA prediction method with interactive learning and an autoencoder mechanism. The proposed model enhances the corresponding ability to capture the feature information of a single molecular sequence by the drug/protein molecular representation learning module and supplements the information interaction between molecular sequence pairs by the interactive information learning module. The DTA value prediction module fuses the drug-target pair interaction information to output the predicted value of DTA. Additionally, this paper theoretically proves that the proposed method maximizes evidence lower bound (ELBO) for the joint distribution of the DTA prediction model, which enhances the consistency of the probability distribution between the actual value and the predicted value. The experimental results confirm mutual transformer-drug target affinity (MT-DTA) achieves better performance than other comparative methods.