{Reference Type}: Journal Article
{Title}: CCL-DTI: contributing the contrastive loss in drug-target interaction prediction.
{Author}: Dehghan A;Abbasi K;Razzaghi P;Banadkuki H;Gharaghani S;
{Journal}: BMC Bioinformatics
{Volume}: 25
{Issue}: 1
{Year}: 2024 Jan 30
{Factor}: 3.307
{DOI}: 10.1186/s12859-024-05671-3
{Abstract}: BACKGROUND: The Drug-Target Interaction (DTI) prediction uses a drug molecule and a protein sequence as inputs to predict the binding affinity value. In recent years, deep learning-based models have gotten more attention. These methods have two modules: the feature extraction module and the task prediction module. In most deep learning-based approaches, a simple task prediction loss (i.e., categorical cross entropy for the classification task and mean squared error for the regression task) is used to learn the model. In machine learning, contrastive-based loss functions are developed to learn more discriminative feature space. In a deep learning-based model, extracting more discriminative feature space leads to performance improvement for the task prediction module.
RESULTS: In this paper, we have used multimodal knowledge as input and proposed an attention-based fusion technique to combine this knowledge. Also, we investigate how utilizing contrastive loss function along the task prediction loss could help the approach to learn a more powerful model. Four contrastive loss functions are considered: (1) max-margin contrastive loss function, (2) triplet loss function, (3) Multi-class N-pair Loss Objective, and (4) NT-Xent loss function. The proposed model is evaluated using four well-known datasets: Wang et al. dataset, Luo's dataset, Davis, and KIBA datasets.
CONCLUSIONS: Accordingly, after reviewing the state-of-the-art methods, we developed a multimodal feature extraction network by combining protein sequences and drug molecules, along with protein-protein interaction networks and drug-drug interaction networks. The results show it performs significantly better than the comparable state-of-the-art approaches.