相关论文: Drug-Drug Interaction Prediction with Wasserstein …

Accumulated clinical studies show that microbes living in humans interact closely with human hosts, and get involved in modulating drug efficacy and drug toxicity. Microbes have become novel targets for the development of antibacterial…

Drug-Drug Interactions (DDIs) may hamper the functionalities of drugs, and in the worst scenario, they may lead to adverse drug reactions (ADRs). Predicting all DDIs is a challenging and critical problem. Most existing computational models…

Predicting drug-gene associations is crucial for drug development and disease treatment. While graph neural networks (GNN) have shown effectiveness in this task, they face challenges with data sparsity and efficient contrastive learning…

Significant differences in protein structures hinder the generalization of existing drug-target interaction (DTI) models, which often rely heavily on pre-learned binding principles or detailed annotations. In contrast, BioBridge designs an…

Drug-target interaction (DTI) prediction is a challenging, albeit essential task in drug repurposing. Learning on graph models have drawn special attention as they can significantly reduce drug repurposing costs and time commitment.…

Gaining more comprehensive knowledge about drug-drug interactions (DDIs) is one of the most important tasks in drug development and medical practice. Recently graph neural networks have achieved great success in this task by modeling drugs…

Drug similarity has been studied to support downstream clinical tasks such as inferring novel properties of drugs (e.g. side effects, indications, interactions) from known properties. The growing availability of new types of drug features…

In silico drug-target interaction (DTI) prediction is an important and challenging problem in biomedical research with a huge potential benefit to the pharmaceutical industry and patients. Most existing methods for DTI prediction including…

Aggregating pharmaceutical data in the drug-target interaction (DTI) domain has the potential to deliver life-saving breakthroughs. It is, however, notoriously difficult due to regulatory constraints and commercial interests. This work…

To address the challenges in learning deep generative models (e.g.,the blurriness of variational auto-encoder and the instability of training generative adversarial networks, we propose a novel deep generative model, named…

Background: The problem of predicting whether a drug combination of arbitrary orders is likely to induce adverse drug reactions is considered in this manuscript. Methods: Novel kernels over drug combinations of arbitrary orders are…

Identification of drug-target interactions is an indispensable part of drug discovery. While conventional shallow machine learning and recent deep learning methods based on chemogenomic properties of drugs and target proteins have pushed…

Concomitant administration of drugs can cause drug-drug interactions (DDIs). Some drug combinations are beneficial, but other ones may cause negative effects which are previously unrecorded. Previous works on DDI prediction usually rely on…

Computational discovery of ideal lead compounds is a critical process for modern drug discovery. It comprises multiple stages: hit screening, molecular property prediction, and molecule optimization. Current efforts are disparate, involving…

Graph autoencoders (AE) and variational autoencoders (VAE) recently emerged as powerful node embedding methods. In particular, graph AE and VAE were successfully leveraged to tackle the challenging link prediction problem, aiming at…

Adverse drug reactions (ADRs) are a major barrier to safe and effective pharmacotherapy and increasingly reflect higher order interactions between drugs, genetic background, and clinical phenotypes. Existing graph based approaches usually…

A new algorithmic framework is proposed for learning autoencoders of data distributions. We minimize the discrepancy between the model and target distributions, with a \emph{relational regularization} on the learnable latent prior. This…

Predicting the interaction between a compound and a target is crucial for rapid drug repurposing. Deep learning has been successfully applied in drug-target affinity (DTA) problem. However, previous deep learning-based methods ignore…

Since the introduction of Generative Adversarial Networks (GANs) and Variational Autoencoders (VAE), the literature on generative modelling has witnessed an overwhelming resurgence. The impressive, yet elusive empirical performance of GANs…

When patients need to take medicine, particularly taking more than one kind of drug simultaneously, they should be alarmed that there possibly exists drug-drug interaction. Interaction between drugs may have a negative impact on patients or…