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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…

Quantitative Methods · Quantitative Biology 2022-10-24 Tanya Liyaqat , Tanvir Ahmad , Chandni Saxena

Adverse drug events (ADEs) are a serious health problem that can be life-threatening. While a lot of studies have been performed on detect correlation between a drug and an AE, limited studies have been conducted on personalized ADE risk…

Machine Learning · Computer Science 2021-04-20 Jinhe Shi , Xiangyu Gao , Chenyu Ha , Yage Wang , Guodong Gao , Yi Chen

The mining of adverse drug events (ADEs) is pivotal in pharmacovigilance, enhancing patient safety by identifying potential risks associated with medications, facilitating early detection of adverse events, and guiding regulatory…

Artificial Intelligence · Computer Science 2024-10-04 Pranab Sahoo , Ayush Kumar Singh , Sriparna Saha , Aman Chadha , Samrat Mondal

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…

Machine Learning · Computer Science 2021-02-01 Yifan Wu , Min Gao , Min Zeng , Feiyang Chen , Min Li , Jie Zhang

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

Drug-drug interaction (DDI) identification is a crucial aspect of pharmacology research. There are many DDI types (hundreds), and they are not evenly distributed with equal chance to occur. Some of the rarely occurred DDI types are often…

Machine Learning · Computer Science 2024-10-17 Liangwei Nathan Zheng , Chang George Dong , Wei Emma Zhang , Xin Chen , Lin Yue , Weitong Chen

The increasing volume of drug combinations in modern therapeutic regimens needs reliable methods for predicting drug-drug interactions (DDIs). While Large Language Models (LLMs) have revolutionized various domains, their potential in…

Machine Learning · Computer Science 2025-02-12 Gabriele De Vito , Filomena Ferrucci , Athanasios Angelakis

Drug-target interaction (DTI) prediction plays a crucial role in drug discovery, and deep learning approaches have achieved state-of-the-art performance in this field. We introduce an ensemble of deep learning models (EnsembleDLM) for DTI…

Biomolecules · Quantitative Biology 2022-01-19 Po-Yu Kao , Shu-Min Kao , Nan-Lan Huang , Yen-Chu Lin

Adverse drug reaction (ADR) is widely concerned for public health issue. ADRs are one of most common causes to withdraw some drugs from market. Prescription event monitoring (PEM) is an important approach to detect the adverse drug…

Machine Learning · Computer Science 2014-09-03 Yihui Liu , Uwe Aickelin

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

Adverse drug reactions (ADRs) are a major barrier to safe and effective pharmacotherapy and increasingly reflect higher order interactions between drugs, genetic background, and clinical phenotypes. Existing graph based approaches usually…

Quantitative Methods · Quantitative Biology 2025-12-02 Ze Cai , Haotian Tang , Shuai Gao , Binbin Zhou , Junhan Zhao , Jun Wen

The increased adoption of Electronic Health Records(EHRs) has brought changes to the way the patient care is carried out. The rich heterogeneous and temporal data space stored in EHRs can be leveraged by machine learning models to capture…

Machine Learning · Computer Science 2019-04-11 Maria Bampa

Drug-target interaction prediction (DTI) is essential in various applications including drug discovery and clinical application. There are two perspectives of input data widely used in DTI prediction: Intrinsic data represents how drugs or…

Machine Learning · Computer Science 2025-03-21 Xinlong Zhai , Chunchen Wang , Ruijia Wang , Jiazheng Kang , Shujie Li , Boyu Chen , Tengfei Ma , Zikai Zhou , Cheng Yang , Chuan Shi

Accurately predicting drug-drug interactions (DDIs) is crucial for pharmaceutical research and clinical safety. Recent deep learning models often suffer from high computational costs and limited generalization across datasets. In this…

Biomolecules · Quantitative Biology 2025-04-01 Manel Gil-Sorribes , Alexis Molina

Aberrant protein-protein interactions (PPIs) underpin a plethora of human diseases, and disruption of these harmful interactions constitute a compelling treatment avenue. Advances in computational approaches to PPI prediction have closely…

Biomolecules · Quantitative Biology 2025-07-29 François Charih , James R. Green , Kyle K. Biggar

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…

Computation and Language · Computer Science 2021-09-28 Yutai Hou , Yingce Xia , Lijun Wu , Shufang Xie , Yang Fan , Jinhua Zhu , Wanxiang Che , Tao Qin , Tie-Yan Liu

More than 3 billion people lack access to care for skin disease. AI diagnostic tools may aid in early skin cancer detection; however most models have not been assessed on images of diverse skin tones or uncommon diseases. To address this,…

The discovery of drug-target interactions (DTIs) is a very promising area of research with great potential. The accurate identification of reliable interactions among drugs and proteins via computational methods, which typically leverage…

Quantitative Methods · Quantitative Biology 2022-12-06 Bin Liu , Dimitrios Papadopoulos , Fragkiskos D. Malliaros , Grigorios Tsoumakas , Apostolos N. Papadopoulos

Motivation: Emerging drug-drug interaction (DDI) prediction is crucial for new drugs but is hindered by distribution changes between known and new drugs in real-world scenarios. Current evaluation often neglects these changes, relying on…

Machine Learning · Computer Science 2025-10-17 Zhenqian Shen , Mingyang Zhou , Yongqi Zhang , Quanming Yao

Drug-target interaction (DTI) prediction has become a foundational task in drug repositioning, polypharmacology, drug discovery, as well as drug resistance and side-effect prediction. DTI identification using machine learning is gaining…

Quantitative Methods · Quantitative Biology 2023-11-17 Konstantin Y. Kalitin , Alexey A. Nevzorov , Denis A. Babkov , Alexander A. Spasov , Olga Y. Mukha
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