相关论文: A Federated Learning Benchmark for Drug-Target Int…

Ensuring fairness is critical when applying artificial intelligence to high-stakes domains such as healthcare, where predictive models trained on imbalanced and demographically skewed data risk exacerbating existing disparities. Federated…

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…

Accurate prediction of drug-target interaction (DTI) is essential for in silico drug design. For the purpose, we propose a novel approach for predicting DTI using a GNN that directly incorporates the 3D structure of a protein-ligand…

Recently, deep neural network (DNN)-based drug-target interaction (DTI) models were highlighted for their high accuracy with affordable computational costs. Yet, the models' insufficient generalization remains a challenging problem in the…

Drug-drug interaction (DDI) prediction is central to drug discovery and clinical development, particularly in the context of increasingly prevalent polypharmacy. Although existing computational methods achieve strong performance on standard…

Federated learning (FL) is an active area of research. One of the most suitable areas for adopting FL is the medical domain, where patient privacy must be respected. Previous research, however, does not provide a practical guide to applying…

AI methods are increasingly shaping pharmaceutical drug discovery. However, their translation to industrial applications remains limited due to their reliance on public datasets, lacking scale and diversity of proprietary pharmaceutical…

Personalized medication aims to tailor healthcare to individual patient characteristics. However, the heterogeneity of patient data across healthcare systems presents significant challenges to achieving accurate and effective personalized…

Accurate prediction of drug-target interactions (DTI) is pivotal for drug discovery, yet existing methods often fail to address challenges like cross-domain generalization, cold-start prediction, and interpretability. In this work, we…

Drug-target interaction (DTI) prediction is a core task in drug development and precision medicine in the biomedical field. However, traditional machine learning methods generally have the black box problem, which makes it difficult to…

In the last decades, people have been consuming and combining more drugs than before, increasing the number of Drug-Drug Interactions (DDIs). To predict unknown DDIs, recently, studies started incorporating Knowledge Graphs (KGs) since they…

Drug-drug interactions (DDIs) are a leading cause of preventable adverse events, often complicating treatment and increasing healthcare costs. At the same time, knowing which drugs do not interact is equally important, as such knowledge…

Drug-drug interactions pose a significant challenge in clinical pharmacology, with severe class imbalance among interaction types limiting the effectiveness of predictive models. Common interactions dominate datasets, while rare but…

The ever-growing volume and decentralized nature of data, coupled with the need to harness it and extract knowledge, have led to the extensive use of distributed deep learning (DDL) techniques for training. These techniques rely on local…

Federated learning, a distributed learning paradigm, utilizes multiple clients to build a robust global model. In real-world applications, local clients often operate within their limited domains, leading to a `domain shift' across clients.…

This paper proposes a data privacy protection framework based on federated learning, which aims to realize effective cross-domain data collaboration under the premise of ensuring data privacy through distributed learning. Federated learning…

Chemistry research has both high material and computational costs to conduct experiments. Institutions thus consider chemical data to be valuable and there have been few efforts to construct large public datasets for machine learning.…

Drug-Target Interaction (DTI) prediction is vital for drug discovery, yet challenges persist in achieving model interpretability and optimizing performance. We propose a novel transformer-based model, FragXsiteDTI, that aims to address…

Federated learning enables training a global machine learning model from data distributed across multiple sites, without having to move the data. This is particularly relevant in healthcare applications, where data is rife with personal,…

Preventable adverse drug reactions as a result of medical errors present a growing concern in modern medicine. As drug-drug interactions (DDIs) may cause adverse reactions, being able to extracting DDIs from drug labels into…