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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

Deep learning (DL) can aid doctors in detecting worsening patient states early, affording them time to react and prevent bad outcomes. While DL-based early warning models usually work well in the hospitals they were trained for, they tend…

Machine Learning · Computer Science 2023-04-11 Patrick Rockenschaub , Adam Hilbert , Tabea Kossen , Falk von Dincklage , Vince Istvan Madai , Dietmar Frey

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…

Computational Engineering, Finance, and Science · Computer Science 2013-07-08 Yihui Liu , Uwe Aickelin

Cold-start drug-target interaction (DTI) prediction focuses on interaction between novel drugs and proteins. Previous methods typically learn transferable interaction patterns between structures of drug and proteins to tackle it. However,…

Machine Learning · Computer Science 2025-10-07 Ziying Zhang , Yaqing Wang , Yuxuan Sun , Min Ye , Quanming Yao

Diabetes is a major public health problem in the United States, affecting roughly 30 million people. Diabetes complications, along with the mental health comorbidities that often co-occur with them, are major drivers of high healthcare…

Quantitative Methods · Quantitative Biology 2019-09-19 Casey C. Bennett

Spontaneous reporting system databases are key resources for post-marketing surveillance, providing real-world evidence (RWE) on the adverse events (AEs) of regulated drugs or other medical products. Various statistical methods have been…

Methodology · Statistics 2026-03-24 Xin-Wei Huang , Saptarshi Chakraborty

Personalized drug response has received public awareness in recent years. How to combine gene test result and drug sensitivity records is regarded as essential in the real-world implementation. Research articles are good sources to train…

Social and Information Networks · Computer Science 2019-06-20 Shiyin Wang

Drug combinations offer therapeutic benefits but also carry the risk of adverse drug-drug interactions (DDIs), especially under complex molecular structures. Accurate DDI event prediction requires capturing fine-grained inter-drug…

Machine Learning · Computer Science 2025-10-27 Xuan Lin , Aocheng Ding , Tengfei Ma , Hua Liang , Zhe Quan

Progression to dialysis or end-stage renal disease is a rare but clinically important outcome. Clinicians need evidence on how medication exposures influence downstream risk. We constructed a fixed-window EHR cohort (90-day observation,…

Machine Learning · Computer Science 2026-04-28 Kalyani P. Pande , Evan Yang , Bryan Zhu , Sandeep K. Mallipattu , Alisa Yurovsky , Tengfei Ma

In recent decades, traditional drug research and development have been facing challenges such as high cost, long timelines, and high risks. To address these issues, many computational approaches have been suggested for predicting the…

Quantitative Methods · Quantitative Biology 2023-09-13 Chunyan Ao , Zhichao Xiao , Lixin Guan , Liang Yu

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…

Computation and Language · Computer Science 2018-05-16 Masaki Asada , Makoto Miwa , Yutaka Sasaki

The ongoing opioid crisis highlights the urgent need for novel therapeutic strategies that can be rapidly deployed. This study presents a novel approach to identify potential repurposable drugs for the treatment of opioid addiction, aiming…

Molecular Networks · Quantitative Biology 2025-09-25 Chunhuan Zhang , Sean Cottrell , Benjamin Jones , Yueying Zhu , Huahai Qiu , Bengong Zhang , Tianshou Zhou , Jian Jiang

Predicting drug-target interactions (DTI) via reliable computational methods is an effective and efficient way to mitigate the enormous costs and time of the drug discovery process. Structure-based drug similarities and sequence-based…

Machine Learning · Computer Science 2021-07-12 Bin Liu , Konstantinos Pliakos , Celine Vens , Grigorios Tsoumakas

The use of drug combinations, termed polypharmacy, is common to treat patients with complex diseases and co-existing conditions. However, a major consequence of polypharmacy is a much higher risk of adverse side effects for the patient.…

Machine Learning · Computer Science 2018-08-15 Marinka Zitnik , Monica Agrawal , Jure Leskovec

Inferring causality using longitudinal observational databases is challenging due to the passive way the data are collected. The majority of associations found within longitudinal observational data are often non-causal and occur due to…

Computational Engineering, Finance, and Science · Computer Science 2016-11-17 Jenna Reps , Uwe Aickelin

Drug-drug interaction (DDI) prediction is critical for treatment safety. While large language models (LLMs) show promise in pharmaceutical tasks, their effectiveness in DDI prediction remains challenging. Inspired by the well-established…

Artificial Intelligence · Computer Science 2025-05-30 Guangyi Liu , Yongqi Zhang , Xunyuan Liu , Quanming Yao

As a necessary process in drug development, finding a drug compound that can selectively bind to a specific protein is highly challenging and costly. Drug-target affinity (DTA), which represents the strength of drug-target interaction…

Biomolecules · Quantitative Biology 2023-12-18 Zhiqin Zhu , Zheng Yao , Guanqiu Qi , Neal Mazur , Baisen Cong

Medication recommendation is an essential task of AI for healthcare. Existing works focused on recommending drug combinations for patients with complex health conditions solely based on their electronic health records. Thus, they have the…

Machine Learning · Computer Science 2022-07-20 Chaoqi Yang , Cao Xiao , Fenglong Ma , Lucas Glass , Jimeng Sun

Drug-target interaction (DTI) prediction is a core task in drug development and precision medicine in the biomedical field. However, traditional machine learning methods generally have the black box problem, which makes it difficult to…

Quantitative Methods · Quantitative Biology 2025-04-30 Wenfeng Dai , Yanhong Wang , Shuai Yan , Qingzhi Yu , Xiang Cheng

Differences-in-differences (DiD) is a causal inference method for observational longitudinal data that assumes parallel expected potential outcome trajectories between treatment groups under the counterfactual scenario where all units…

Methodology · Statistics 2026-05-12 Michael Jetsupphasuk , Didong Li , Michael G. Hudgens