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Drug target interaction (DTI) prediction is a cornerstone of computational drug discovery, enabling rational design, repurposing, and mechanistic insights. While deep learning has advanced DTI modeling, existing approaches primarily rely on…

机器学习 · 计算机科学 2025-11-05 Feng Jiang , Amina Mollaysa , Hehuan Ma , Tommaso Mansi , Junzhou Huang , Mangal Prakash , Rui Liao

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…

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

Accurate drug-target interaction (DTI) prediction is essential for computational drug discovery, yet existing models often rely on single-modality predefined molecular descriptors or sequence-based embeddings with limited…

Motivation: Exploring drug-protein interactions (DPIs) work as a pivotal step in drug discovery. The fast expansion of available biological data enables computational methods effectively assist in experimental methods. Among them, deep…

机器学习 · 计算机科学 2021-02-01 Yifan Wu , Min Gao , Min Zeng , Feiyang Chen , Min Li , Jie Zhang

Healthcare professionals need effective ways to use, understand, and validate AI-driven clinical decision support systems. Existing systems face two key limitations: complex visualizations and a lack of grounding in scientific evidence. We…

人机交互 · 计算机科学 2025-07-08 Reza Samimi , Aditya Bhattacharya , Lucija Gosak , Gregor Stiglic , Katrien Verbert

This research paper outlines the development and implementation of a novel Clinical Decision Support System (CDSS) that integrates AI predictive modeling with medical knowledge bases. It utilizes the quantifiable information elements in lab…

Medication recommendation aims to integrate patients' long-term health records to provide accurate and safe medication combinations for specific health states. Existing methods often fail to deeply explore the true causal relationships…

信息检索 · 计算机科学 2024-10-31 Shunpan Liang , Xiang Li , Shi Mu , Chen Li , Yu Lei , Yulei Hou , Tengfei Ma

The identification of compound-protein interactions (CPI) plays a critical role in drug screening, drug repurposing, and combination therapy studies. The effectiveness of CPI prediction relies heavily on the features extracted from both…

生物大分子 · 定量生物学 2023-06-16 Li Zhang , Wenhao Li , Haotian Guan , Zhiquan He , Mingjun Cheng , Han Wang

Drug combination therapies have shown promising therapeutic efficacy in complex diseases and have demonstrated the potential to reduce drug resistance. However, the huge number of possible drug combinations makes it difficult to screen them…

机器学习 · 计算机科学 2025-01-15 XinXin Ge , Yi-Ting Lee , Shan-Ju Yeh

Detecting probable Drug Target Interaction (DTI) is a critical task in drug discovery. Conventional DTI studies are expensive, labor-intensive, and take a lot of time, hence there are significant reasons to construct useful computational…

定量方法 · 定量生物学 2022-10-24 Tanya Liyaqat , Tanvir Ahmad , Chandni Saxena

Much recent research aims to identify evidence for Drug-Drug Interactions (DDI) and Adverse Drug reactions (ADR) from the biomedical scientific literature. In addition to this "Bibliome", the universe of social media provides a very…

社会与信息网络 · 计算机科学 2016-01-15 Rion Brattig Correia , Lang Li , Luis M. Rocha

Traditional biomedical version of embeddings obtained from pre-trained language models have recently shown state-of-the-art results for relation extraction (RE) tasks in the medical domain. In this paper, we explore how to incorporate…

计算与语言 · 计算机科学 2020-12-23 Ishani Mondal

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…

定量方法 · 定量生物学 2023-04-19 Khaled Mohammed Saifuddin , Briana Bumgardner , Farhan Tanvir , Esra Akbas

The Interaction between Drugs and Targets (DTI) in human body plays a crucial role in biomedical science and applications. As millions of papers come out every year in the biomedical domain, automatically discovering DTI knowledge from…

计算与语言 · 计算机科学 2021-09-28 Yutai Hou , Yingce Xia , Lijun Wu , Shufang Xie , Yang Fan , Jinhua Zhu , Wanxiang Che , Tao Qin , Tie-Yan Liu

Examining Drug-Drug Interactions (DDIs) is a pivotal element in the process of drug development. DDIs occur when one drug's properties are affected by the inclusion of other drugs. Detecting favorable DDIs has the potential to pave the way…

机器学习 · 计算机科学 2026-03-20 Azmine Toushik Wasi , Taki Hasan Rafi , Raima Islam , Serbetar Karlo , Dong-Kyu Chae

Drug-drug interaction(DDI) prediction is an important task in the medical health machine learning community. This study presents a new method, multi-view graph contrastive representation learning for drug-drug interaction prediction,…

机器学习 · 计算机科学 2021-04-13 Yingheng Wang , Yaosen Min , Xin Chen , Ji Wu

Drug-drug interactions (DDIs) remain a major source of preventable harm, and many clinically important mechanisms are still unknown. Existing models either rely on pharmacologic knowledge graphs (KGs), which fail on unseen drugs, or on…

机器学习 · 计算机科学 2025-11-11 Franklin Lee , Tengfei Ma

We propose a novel neural method to extract drug-drug interactions (DDIs) from texts using external drug molecular structure information. We encode textual drug pairs with convolutional neural networks and their molecular pairs with graph…

计算与语言 · 计算机科学 2018-05-16 Masaki Asada , Makoto Miwa , Yutaka Sasaki

Recent progress in deep learning is revolutionizing the healthcare domain including providing solutions to medication recommendations, especially recommending medication combination for patients with complex health conditions. Existing…

人工智能 · 计算机科学 2019-03-08 Junyuan Shang , Cao Xiao , Tengfei Ma , Hongyan Li , Jimeng Sun