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Medication recommendation using Electronic Health Records (EHR) is challenging due to complex medical data. Current approaches extract longitudinal information from patient EHR to personalize recommendations. However, existing models often…

Machine Learning · Computer Science 2023-09-27 Jiacong Mi , Yi Zu , Zhuoyuan Wang , Jieyue He

Personalized cancer treatment requires a thorough understanding of complex interactions between drugs and cancer cell lines in varying genetic and molecular contexts. To address this, high-throughput screening has been used to generate…

Machine Learning · Computer Science 2023-07-03 Vishal Dey , Xia Ning

Drug name recognition (DNR) is an essential step in the Pharmacovigilance (PV) pipeline. DNR aims to find drug name mentions in unstructured biomedical texts and classify them into predefined categories. State-of-the-art DNR approaches…

Computation and Language · Computer Science 2016-09-27 Raghavendra Chalapathy , Ehsan Zare Borzeshi , Massimo Piccardi

High-performance computing (HPC) is reshaping computational drug discovery by enabling large-scale, time-efficient molecular simulations. In this work, we explore HPC-driven pipelines for Alzheimer's disease drug discovery, focusing on…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-09-03 Paul Ruiz Alliata , Diana Rubaga , Daniel Kumlin , Alberto Puliga

The contributions of model complexity, data volume, and feature modalities to knowledge graph-based drug repurposing remain poorly quantified under rigorous temporal validation. We constructed a pharmacology knowledge graph from ChEMBL 36…

Artificial Intelligence · Computer Science 2026-03-03 Youssef Abo-Dahab , Ruby Hernandez , Ismael Caleb Arechiga Duran

Platform trials evaluate the efficacy of multiple treatments, allowing for late entry of the experimental arms and enabling efficiency gains by sharing controls. The power of individual treatment-control comparisons in such trials can be…

Methodology · Statistics 2024-07-11 Pavla Krotka , Katharina Hees , Peter Jacko , Dominic Magirr , Martin Posch , Marta Bofill Roig

Manual assignment of Anatomical Therapeutic Chemical (ATC) codes to prescription records is a significant bottleneck in healthcare research and operations at Ontario Health and InterRAI Canada, requiring extensive expert time and effort. To…

Computation and Language · Computer Science 2024-12-11 Zijian Chen , John-Michael Gamble , Micaela Jantzi , John P. Hirdes , Jimmy Lin

Objective: The majority of detailed patient information in real-world data (RWD) is only consistently available in free-text clinical documents. Manual curation is expensive and time-consuming. Developing natural language processing (NLP)…

Nuclear segmentation and classification is an essential step for computational pathology. TIA lab from Warwick University organized a nuclear segmentation and classification challenge (CoNIC) for H&E stained histopathology images in…

Image and Video Processing · Electrical Eng. & Systems 2022-03-22 Jijun Cheng , Xipeng Pan , Feihu Hou , Bingchao Zhao , Jiatai Lin , Zhenbing Liu , Zaiyi Liu , Chu Han

To generate drug molecules of desired properties with computational methods is the holy grail in pharmaceutical research. Here we describe an AI strategy, retro drug design, or RDD, to generate novel small molecule drugs from scratch to…

Biomolecules · Quantitative Biology 2021-05-12 Yuhong Wang , Sam Michael , Ruili Huang , Jinghua Zhao , Katlin Recabo , Danielle Bougie , Qiang Shu , Paul Shinn , Hongmao Sun

Therapeutics machine learning is an emerging field with incredible opportunities for innovatiaon and impact. However, advancement in this field requires formulation of meaningful learning tasks and careful curation of datasets. Here, we…

Machine Learning · Computer Science 2021-08-31 Kexin Huang , Tianfan Fu , Wenhao Gao , Yue Zhao , Yusuf Roohani , Jure Leskovec , Connor W. Coley , Cao Xiao , Jimeng Sun , Marinka Zitnik

Codification of free-text clinical narratives have long been recognised to be beneficial for secondary uses such as funding, insurance claim processing and research. The current scenario of assigning codes is a manual process which is very…

Computation and Language · Computer Science 2021-07-23 Rajvir Kaur , Jeewani Anupama Ginige , Oliver Obst

Adverse Drug Reaction (ADR) is a significant public health concern world-wide. Numerous graph-based methods have been applied to biomedical graphs for predicting ADRs in pre-marketing phases. ADR detection in post-market surveillance is no…

Machine Learning · Computer Science 2020-04-02 Heeyoung Kwak , Minwoo Lee , Seunghyun Yoon , Jooyoung Chang , Sangmin Park , Kyomin Jung

The rising rate of drug-related deaths in the United States, largely driven by fentanyl, requires timely and accurate surveillance. However, critical overdose data are often buried in free-text coroner reports, leading to delays and…

Automated Drug Combination Extraction (DCE) from large-scale biomedical literature is crucial for advancing precision medicine and pharmacological research. However, existing relation extraction methods primarily focus on binary…

Computation and Language · Computer Science 2026-03-10 Zhijun Wang , Ling Luo , Dinghao Pan , Huan Zhuang , Lejing Yu , Yuanyuan Sun , Hongfei Lin

Motivation: The rapid growth of metagenomics sequencing data makes metagenomics increasingly dependent on computational and statistical methods for fast and efficient analysis. Consequently, novel analysis tools for big-data metagenomics…

Genomics · Quantitative Biology 2022-10-19 Kaoutar Daoud Hiri , Matjaž Hren , Tomaž Curk

Abundant and diverse data on medicines manufacturing and other lifecycle components has been made easily accessible in the last decades. However, a significant proportion of this information is characterised by not being tabulated and…

Information Retrieval · Computer Science 2025-05-02 Diego Alvarado-Maldonado , Blair Johnston , Cameron J. Brown

Early identification of sensitive cancer cell lines is essential for accelerating biomarker discovery and elucidating drug mechanism of action. Given the efficiency and low cost of small-scale drug screens relative to extensive omics…

Quantitative Methods · Quantitative Biology 2025-10-24 Abbi Abdel-Rehim , Emma Tate , Larisa N. Soldatova , Ross D. King

The escalating drug addiction crisis in the United States underscores the urgent need for innovative therapeutic strategies. This study embarked on an innovative and rigorous strategy to unearth potential drug repurposing candidates for…

Biomolecules · Quantitative Biology 2023-12-05 Hongyan Du , Guo-Wei Wei , Tingjun Hou

Matching patients to clinical trial options is critical for identifying novel treatments, especially in oncology. However, manual matching is labor-intensive and error-prone, leading to recruitment delays. Pipelines incorporating large…

Computation and Language · Computer Science 2025-09-25 Braxton A. Morrison , Madhumita Sushil , Jacob S. Young