Drug-Target Interaction (DTI) prediction facilitates
acceleration
of drug discovery and promotes drug repositioning. Most existing deep
learning-based DTI prediction methods can better extract discriminative
features for drugs and proteins, but they rarely consider multimodal
features of drugs. Moreover, learning the interaction representations
between drugs and targets needs further exploration. Here, we proposed
a simple
M
ulti-modal
G
ating
N
etwork for
DTI
prediction, MGNDTI, based on multimodal representation learning
and the gating mechanism. MGNDTI first learns the sequence representations
of drugs and targets using different retentive networks. Next, it
extracts molecular graph features of drugs through a graph convolutional
network. Subsequently, it devises a multimodal gating network to obtain
the joint representations of drugs and targets. Finally, it builds
a fully connected network for computing the interaction probability.
MGNDTI was benchmarked against seven state-of-the-art DTI prediction
models (CPI-GNN, TransformerCPI, MolTrans, BACPI, CPGL, GIFDTI, and
FOTF-CPI) using four data sets (i.e., Human, C. elegans, BioSNAP, and BindingDB) under four different experimental settings.
Through evaluation with AUROC, AUPRC, accuracy, F1 score, and MCC,
MGNDTI significantly outperformed the above seven methods. MGNDTI
is a powerful tool for DTI prediction, showcasing its superior robustness
and generalization ability on diverse data sets and different experimental
settings. It is freely available at https://github.com/plhhnu/MGNDTI.