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Drug repositioning offers an effective solution to drug discovery, saving both time and resources by finding new indications for existing drugs. Typically, a drug takes effect via its protein targets in the cell. As a result, it is…

Quantitative Methods · Quantitative Biology 2018-11-26 Maryam Lotfi Shahreza , Nasser Ghadiri , Seyed Rasul Mossavi , Jaleh Varshosaz , James Green

The effective extraction of ranked disease-symptom relationships is a critical component in various medical tasks, including computer-assisted medical diagnosis or the discovery of unexpected associations between diseases. While existing…

Information Retrieval · Computer Science 2020-01-16 Markus Zlabinger , Sebastian Hofstätter , Navid Rekabsaz , Allan Hanbury

Knowledge Graphs (KGs) have emerged as invaluable resources for enriching recommendation systems by providing a wealth of factual information and capturing semantic relationships among items. Leveraging KGs can significantly enhance…

Information Retrieval · Computer Science 2023-12-29 Yangqin Jiang , Yuhao Yang , Lianghao Xia , Chao Huang

Retrieving gene functional networks from knowledge databases presents a challenge due to the mismatch between disease networks and subtype-specific variations. Current solutions, including statistical and deep learning methods, often fail…

Machine Learning · Computer Science 2025-02-25 Ziwei Yang , Zheng Chen , Xin Liu , Rikuto Kotoge , Peng Chen , Yasuko Matsubara , Yasushi Sakurai , Jimeng Sun

Drug repurposing is more relevant than ever due to drug development's rising costs and the need to respond to emerging diseases quickly. Knowledge graph embedding enables drug repurposing using heterogeneous data sources combined with…

Generative pre-trained transformer (GPT) models have shown promise in clinical entity and relation extraction tasks because of their precise extraction and contextual understanding capability. In this work, we further leverage the Unified…

Computation and Language · Computer Science 2024-07-16 Kriti Bhattarai , Inez Y. Oh , Zachary B. Abrams , Albert M. Lai

Background: Drug-drug interactions (DDIs) refer to processes triggered by the administration of two or more drugs leading to side effects beyond those observed when drugs are administered by themselves. Due to the massive number of possible…

Quantitative Methods · Quantitative Biology 2020-12-25 Kyriakos Schwarz , Ahmed Allam , Nicolas Andres Perez Gonzalez , Michael Krauthammer

Knowledge graph completion (KGC) aims to predict missing triples in knowledge graphs (KGs) by leveraging existing triples and textual information. Recently, generative large language models (LLMs) have been increasingly employed for graph…

Artificial Intelligence · Computer Science 2025-11-11 Yongkang Xiao , Sinian Zhang , Yi Dai , Huixue Zhou , Jue Hou , Jie Ding , Rui Zhang

The role of Artificial Intelligence (AI) is growing in every stage of drug development. Nevertheless, a major challenge in drug discovery AI remains: Drug pharmacokinetic (PK) and Drug-Target Interaction (DTI) datasets collected in…

Quantitative Methods · Quantitative Biology 2025-10-27 Bing Hu , Jong-Hoon Park , Helen Chen , Young-Rae Cho , Anita Layton

Despite the high consumption of dietary supplements (DS), there are not many reliable, relevant, and comprehensive online resources that could satisfy information seekers. The purpose of this research study is to understand consumers'…

Computers and Society · Computer Science 2019-06-10 Rubina F. Rizvi , Yefeng Wang , Thao Nguyen , Jake Vasilakes , Jiang Bian , Zhe He , Rui Zhang

Background Semantic Web Technology (SWT) makes it possible to integrate and search the large volume of life science datasets in the public domain, as demonstrated by well-known linked data projects such as LODD, Bio2RDF, and Chem2Bio2RDF.…

Quantitative Methods · Quantitative Biology 2011-06-27 Qian Zhu , Yuyin Sun , Sashikiran Challa , Ying Ding , Michael S. Lajiness , David J. Wild

Simultaneous administration of multiple drugs can have synergistic or antagonistic effects as one drug can affect activities of other drugs. Synergistic effects lead to improved therapeutic outcomes, whereas, antagonistic effects can be…

Computation and Language · Computer Science 2017-08-15 Sunil Kumar Sahu , Ashish Anand

Predicting and discovering drug-drug interactions (DDIs) is an important problem and has been studied extensively both from medical and machine learning point of view. Almost all of the machine learning approaches have focused on text data…

Machine Learning · Computer Science 2020-06-30 Devendra Singh Dhami , Siwen Yan , Gautam Kunapuli , David Page , Sriraam Natarajan

Social media is a rich source of real-world data that captures valuable patient experience information for pharmacovigilance. However, mining data from unstructured and noisy social media content remains a challenging task. We present a…

Artificial Intelligence · Computer Science 2025-04-09 Zhijie Duan , Kai Wei , Zhaoqian Xue , Jiayan Zhou , Shu Yang , Siyuan Ma , Jin Jin , Lingyao li

Knowledge graphs and structural causal models have each proven valuable for organizing biomedical knowledge and estimating causal effects, but remain largely disconnected: knowledge graphs encode qualitative relationships focusing on facts…

Artificial Intelligence · Computer Science 2025-05-13 Sumyyah Toonsi , Paul Schofield , Robert Hoehndorf

Understanding how small molecules perturb gene expression is essential for uncovering drug mechanisms, predicting off-target effects, and identifying repurposing opportunities. While prior deep learning frameworks have integrated multimodal…

Machine Learning · Computer Science 2026-01-01 Pascal Passigan , Kevin Zhu , Angelina Ning

The extraction of chemical-gene relations plays a pivotal role in understanding the intricate interactions between chemical compounds and genes, with significant implications for drug discovery, disease understanding, and biomedical…

Computation and Language · Computer Science 2026-02-05 Mai H. Nguyen , Shibani Likhite , Jiawei Tang , Darshini Mahendran , Bridget T. McInnes

Biomedical research is growing at such an exponential pace that scientists, researchers, and practitioners are no more able to cope with the amount of published literature in the domain. The knowledge presented in the literature needs to be…

Artificial Intelligence · Computer Science 2024-07-09 Nikola Milosevic , Wolfgang Thielemann

We introduce ChemDisGene, a new dataset for training and evaluating multi-class multi-label document-level biomedical relation extraction models. Our dataset contains 80k biomedical research abstracts labeled with mentions of chemicals,…

Computation and Language · Computer Science 2022-04-15 Dongxu Zhang , Sunil Mohan , Michaela Torkar , Andrew McCallum

Drug-target interaction (DTI) prediction, which aims at predicting whether a drug will be bounded to a target, have received wide attention recently, with the goal to automate and accelerate the costly process of drug design. Most of the…

Biomolecules · Quantitative Biology 2023-06-27 Shengming Zhang , Yizhou Sun
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