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Combination pharmacotherapy offers substantial therapeutic advantages but also poses substantial risks of adverse drug reactions (ADRs). The accurate prediction of ADRs with interpretable computational methods is crucial for clinical safety…

Machine Learning · Computer Science 2026-03-17 Y. Cheung

Adverse Drug Reaction (ADR) is a significant public health concern world-wide. Numerous graph-based methods have been applied to biomedical graphs for predicting ADRs in pre-marketing phases. ADR detection in post-market surveillance is no…

Machine Learning · Computer Science 2020-04-02 Heeyoung Kwak , Minwoo Lee , Seunghyun Yoon , Jooyoung Chang , Sangmin Park , Kyomin Jung

Adverse Drug Reactions (ADRs) are a leading cause of morbidity and mortality. Existing prediction methods rely mainly on chemical similarity, machine learning on structured databases, or isolated target profiles, but often fail to integrate…

Biomolecules · Quantitative Biology 2026-03-03 David Jackson , Michael Gertz , Jürgen Hesser

Adverse Drug Reactions (ADRs) are characterized within randomized clinical trials and postmarketing pharmacovigilance, but their molecular mechanism remains unknown in most cases. Aside from clinical trials, many elements of knowledge about…

Computational biology offers immense potential for reducing the high costs and protracted cycles of new drug development through adverse drug reaction (ADR) prediction. However, current methods remain impeded by drug data scarcity-induced…

Machine Learning · Computer Science 2026-01-06 Yuyan Pi , Min Jin , Wentao Xie , Xinhua Liu

In clinical treatment, identifying potential adverse reactions of drugs can help assist doctors in making medication decisions. In response to the problems in previous studies that features are high-dimensional and sparse, independent…

Quantitative Methods · Quantitative Biology 2024-07-30 Yufeng Li , Wenchao Zhao , Bo Dang , Xu Yan , Weimin Wang , Min Gao , Mingxuan Xiao

Adverse drug reaction (ADR) prediction plays a crucial role in both health care and drug discovery for reducing patient mortality and enhancing drug safety. Recently, many studies have been devoted to effectively predict the drug-ADRs…

Information Retrieval · Computer Science 2023-08-08 Haoxuan Li , Taojun Hu , Zetong Xiong , Chunyuan Zheng , Fuli Feng , Xiangnan He , Xiao-Hua Zhou

With the advancements in Artificial intelligence (AI) and the accumulation of healthrelated big data, it has become increasingly feasible and commonplace to leverage machine learning technologies to analyze clinical and omics metadata to…

Genomics · Quantitative Biology 2022-04-14 Attayeb Mohsen , Lokesh P. Tripathi , Kenji Mizuguchi

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…

Quantitative Methods · Quantitative Biology 2023-04-19 Khaled Mohammed Saifuddin , Briana Bumgardner , Farhan Tanvir , Esra Akbas

Adverse drug reactions (ADRs) induced from high-order drug-drug interactions (DDIs) due to polypharmacy represent a significant public health problem. In this paper, we formally formulate the to-avoid and safe (with respect to ADRs) drug…

Information Retrieval · Computer Science 2018-03-09 Wen-Hao Chiang , Li Shen , Lang Li , Xia Ning

Hypergraphs model higher-order relations that drive real-world decisions, from drug prescriptions to recommendations. A central structural signal in such data, beyond what pairwise relations can express, is interaction compositionality:…

Machine Learning · Computer Science 2026-05-19 Kyrie Zhao , Zehong Wang , Tianyi Ma , Fang Wu , Xiangru Tang , Pietro Lio , Sheng Wang , Yanfang Ye

Most existing methods for predicting drug-drug interactions (DDI) predominantly concentrate on capturing the explicit relationships among drugs, overlooking the valuable implicit correlations present between drug pairs (DPs), which leads to…

Machine Learning · Computer Science 2024-02-29 Mengying Jiang , Guizhong Liu , Yuanchao Su , Weiqiang Jin , Biao Zhao

For translational impact, both accurate drug response prediction and biological plausibility of predictive features are needed. We present drGT, a heterogeneous graph deep learning model over drugs, genes, and cell lines that couples…

Machine Learning · Computer Science 2026-03-18 Yoshitaka Inoue , Hunmin Lee , Tianfan Fu , Rui Kuang , Augustin Luna

Drug combination therapy is a well-established strategy for disease treatment with better effectiveness and less safety degradation. However, identifying novel drug combinations through wet-lab experiments is resource intensive due to the…

Machine Learning · Computer Science 2023-01-18 Zhihang Hu , Qinze Yu , Yucheng Guo , Taifeng Wang , Irwin King , Xin Gao , Le Song , Yu Li

Medicinal synergy prediction is a powerful tool in drug discovery and development that harnesses the principles of combination therapy to enhance therapeutic outcomes by improving efficacy, reducing toxicity, and preventing drug resistance.…

Computational Engineering, Finance, and Science · Computer Science 2024-11-26 Jiawei Wu , Jun Wen , Mingyuan Yan , Anqi Dong , Shuai Gao , Ren Wang , Can Chen

Motivation: Drug repurposing is a viable solution for reducing the time and cost associated with drug development. However, thus far, the proposed drug repurposing approaches still need to meet expectations. Therefore, it is crucial to…

Machine Learning · Computer Science 2024-05-21 Ali Gharizadeh , Karim Abbasi , Amin Ghareyazi , Mohammad R. K. Mofrad , Hamid R. Rabiee

Adverse drug reactions (ADRs) are unwanted or harmful effects experienced after the administration of a certain drug or a combination of drugs, presenting a challenge for drug development and drug administration. In this paper, we present a…

Computation and Language · Computer Science 2019-05-29 Maksim Belousov , Nikola Milosevic , William Dixon , Goran Nenadic

Predicting drug side-effects before they occur is a key task in keeping the number of drug-related hospitalizations low and to improve drug discovery processes. Automatic predictors of side-effects generally are not able to process the…

Machine Learning · Statistics 2022-12-01 Pietro Bongini , Elisa Messori , Niccolò Pancino , Monica Bianchini

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…

Machine Learning · Computer Science 2025-02-14 Jiayang Wu , Wensheng Gan , Philip S. Yu

Adverse drug reactions (ADRs) are big concern for public health. ADRs are one of most common causes to withdraw some drugs from markets. Now two major methods for detecting ADRs are spontaneous reporting system (SRS), and prescription event…

Computational Engineering, Finance, and Science · Computer Science 2013-09-02 Yihui Liu , Uwe Aickelin
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