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Drug-drug interaction (DDI) prediction is a critical task in computational biomedicine, as adverse interactions between co-administered drugs can cause severe side effects and clinical risks. A key challenge is unseen-drug generalization,…

Machine Learning · Computer Science 2026-05-15 Yerin Park , Sangseon Lee

Many patients with chronic diseases resort to multiple medications to relieve various symptoms, which raises concerns about the safety of multiple medication use, as severe drug-drug antagonism can lead to serious adverse effects or even…

Machine Learning · Computer Science 2023-03-07 Tian Bian , Yuli Jiang , Jia Li , Tingyang Xu , Yu Rong , Yi Su , Timothy Kwok , Helen Meng , Hong Cheng

Drug-Drug Interactions (DDIs) significantly influence therapeutic efficacy and patient safety. As experimental discovery is resource-intensive and time-consuming, efficient computational methodologies have become essential. The predominant…

Machine Learning · Computer Science 2026-02-03 Xinmo Jin , Bowen Fan , Xunkai Li , Henan Sun , YuXin Zeng , Zekai Chen , Yuxuan Sun , Jia Li , Qiangqiang Dai , Hongchao Qin , Rong-Hua Li , Guoren Wang

Minimizing adverse reactions caused by drug-drug interactions has always been a momentous research topic in clinical pharmacology. Detecting all possible interactions through clinical studies before a drug is released to the market is a…

Artificial Intelligence · Computer Science 2018-03-13 Meng Wang

Predicting and discovering drug-drug interactions (DDIs) using machine learning has been studied extensively. However, most of the approaches have focused on text data or textual representation of the drug structures. We present the first…

Machine Learning · Computer Science 2021-03-22 Devendra Singh Dhami , Siwen Yan , Gautam Kunapuli , David Page , Sriraam Natarajan

Drug-drug interactions (DDIs) are a major concern in polypharmacy. Public databases often provide only qualitative descriptions without pharmacokinetic context. We present an interactive web tool that integrates 191,541 descriptive DDI…

Quantitative Methods · Quantitative Biology 2025-08-13 Nadezhda Diadkina

Background: Discovering potential drug-drug interactions (DDIs) is a long-standing challenge in clinical treatments and drug developments. Recently, deep learning techniques have been developed for DDI prediction. However, they generally…

Machine Learning · Computer Science 2024-03-20 Yaqing Wang , Zaifei Yang , Quanming Yao

Drug-drug interaction (DDI) prediction provides a drug combination strategy for systemically effective treatment. Previous studies usually model drug information constrained on a single view such as the drug itself, leading to incomplete…

Biomolecules · Quantitative Biology 2022-03-29 Zimeng Li , Shichao Zhu , Bin Shao , Tie-Yan Liu , Xiangxiang Zeng , Tong Wang

Drug-drug interactions (DDIs) are a major concern in clinical practice, as they can lead to reduced therapeutic efficacy or severe adverse effects. Traditional computational approaches often struggle to capture the complex relationships…

Machine Learning · Computer Science 2025-08-27 Hongbo Liu , Siyi Li , Zheng Yu

Drug-side effect research is vital for understanding adverse reactions arising in complex multi-drug therapies. However, the scarcity of higher-order datasets that capture the combinatorial effects of multiple drugs severely limits progress…

Machine Learning · Computer Science 2025-02-11 Zhaoying Wang , Yingdan Shi , Xiang Liu , Can Chen , Jun Wen , Ren Wang

Drug-drug interactions (DDIs) represent a critical challenge in pharmacology, often leading to adverse drug reactions with significant implications for patient safety and healthcare outcomes. While graph-based methods have achieved strong…

Machine Learning · Computer Science 2025-07-15 Mengjie Chen , Ming Zhang , Cunquan Qu

Recent advances and achievements of artificial intelligence (AI) as well as deep and graph learning models have established their usefulness in biomedical applications, especially in drug-drug interactions (DDIs). DDIs refer to a change in…

Polypharmacy, defined as the use of multiple drugs together, is a standard treatment method, especially for severe and chronic diseases. However, using multiple drugs together may cause interactions between drugs. Drug-drug interaction…

Machine Learning · Computer Science 2022-07-13 Farhan Tanvir , Khaled Mohammed Saifuddin , Esra Akbas

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…

Machine Learning · Computer Science 2026-01-23 Dong Xu , Jiantao Wu , Qihua Pan , Sisi Yuan , Zexuan Zhu , Junkai Ji

Motivation: Computational prediction of multiple-type drug-drug interaction (DDI) helps reduce unexpected side effects in poly-drug treatments. Although existing computational approaches achieve inspiring results, they ignore that the…

Machine Learning · Computer Science 2021-12-07 Hui Yu , ShiYu Zhao , JianYu Shi

Complex or co-existing diseases are commonly treated using drug combinations, which can lead to higher risk of adverse side effects. The detection of polypharmacy side effects is usually done in Phase IV clinical trials, but there are still…

Machine Learning · Statistics 2019-05-03 Andreea Deac , Yu-Hsiang Huang , Petar Veličković , Pietro Liò , Jian Tang

Over the years several studies have demonstrated the ability to identify potential drug-drug interactions via data mining from the literature (MEDLINE), electronic health records, public databases (Drugbank), etc. While each one of these…

Computers and Society · Computer Science 2015-07-21 Juan M. Banda , Tobias Kuhn , Nigam H. Shah , Michel Dumontier

To mitigate the potential adverse health effects of simultaneous multi-drug use, including unexpected side effects and interactions, accurately identifying and predicting drug-drug interactions (DDIs) is considered a crucial task in the…

Computer Vision and Pattern Recognition · Computer Science 2025-08-13 Yuqin He , Tengfei Ma , Chaoyi Li , Pengsen Ma , Hongxin Xiang , Jianmin Wang , Yiping Liu , Bosheng Song , Xiangxiang Zeng

Accurate prediction of drug-drug interactions (DDI) is crucial for medication safety and effective drug development. However, existing methods often struggle to capture structural information across different scales, from local functional…

Machine Learning · Computer Science 2026-03-27 Zimo Yan , Jie Zhang , Zheng Xie , Yiping Song , Hao Li

Predicting clinical outcomes from preclinical data is essential for identifying safe and effective drug combinations, reducing late-stage clinical failures, and accelerating the development of precision therapies. Current AI models rely on…

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