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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,…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

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…

人工智能 · 计算机科学 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…

机器学习 · 计算机科学 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…

定量方法 · 定量生物学 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…

机器学习 · 计算机科学 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…

生物大分子 · 定量生物学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 统计学 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…

计算机与社会 · 计算机科学 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…

计算机视觉与模式识别 · 计算机科学 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…

机器学习 · 计算机科学 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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