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Background: Identifying new indications for approved drugs is a complex and time-consuming process that requires extensive knowledge of pharmacology, clinical data, and advanced computational methods. Recently, deep learning (DL) methods…

Machine Learning · Computer Science 2025-11-13 Shuting Jin , Yi Jiang , Yimin Liu , Tengfei Ma , Dongsheng Cao , Leyi Wei , Xiangrong Liu , Xiangxiang Zeng

Motivation: Drug repurposing is a viable solution for reducing the time and cost associated with drug development. However, thus far, the proposed drug repurposing approaches still need to meet expectations. Therefore, it is crucial to…

Machine Learning · Computer Science 2024-05-21 Ali Gharizadeh , Karim Abbasi , Amin Ghareyazi , Mohammad R. K. Mofrad , Hamid R. Rabiee

A pharmacological effect of a drug on cells, organs and systems refers to the specific biochemical interaction produced by a drug substance, which is called its mechanism of action. Drug repositioning (or drug repurposing) is a fundamental…

Machine Learning · Computer Science 2020-05-19 Dehua Chen , Amir Jalilifard , Adriano Veloso , Nivio Ziviani

We introduce Bi-GNN for modeling biological link prediction tasks such as drug-drug interaction (DDI) and protein-protein interaction (PPI). Taking drug-drug interaction as an example, existing methods using machine learning either only…

Computational Engineering, Finance, and Science · Computer Science 2020-06-26 Yunsheng Bai , Ken Gu , Yizhou Sun , Wei Wang

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

Drug combination therapy is a well-established strategy for disease treatment with better effectiveness and less safety degradation. However, identifying novel drug combinations through wet-lab experiments is resource intensive due to the…

Machine Learning · Computer Science 2023-01-18 Zhihang Hu , Qinze Yu , Yucheng Guo , Taifeng Wang , Irwin King , Xin Gao , Le Song , Yu Li

Background: Computational drug repurposing is a cost- and time-efficient approach that aims to identify new therapeutic targets or diseases (indications) of existing drugs/compounds. It is especially critical for emerging and/or orphan…

Quantitative Methods · Quantitative Biology 2023-04-26 Chunyu Ma , Zhihan Zhou , Han Liu , David Koslicki

Development of new medications is a very lengthy and costly process. Finding novel indications for existing drugs, or drug repositioning, can serve as a useful strategy to shorten the development cycle. In this study, we present an approach…

Genomics · Quantitative Biology 2017-12-13 Kai Zhao , Hon-Cheong So

Drug repositioning (DR) refers to identification of novel indications for the approved drugs. The requirement of huge investment of time as well as money and risk of failure in clinical trials have led to surge in interest in drug…

Computation and Language · Computer Science 2017-05-23 Sahil Manchanda , Ashish Anand

Minimizing adverse reactions caused by drug-drug interactions has always been a momentous research topic in clinical pharmacology. Detecting all possible interactions through clinical studies before a drug is released to the market is a…

Artificial Intelligence · Computer Science 2018-03-13 Meng Wang

Computational methods in drug repositioning can help to conserve resources. In particular, methods based on biological networks are showing promise. Considering only the network topology and knowledge on drug target genes is not sufficient…

Molecular Networks · Quantitative Biology 2025-04-02 Atte Aalto , La Mi , Diego A. Blanco-Mora , Jorge Goncalves

Drug repurposing (or repositioning) is the process of finding new therapeutic uses for drugs already approved by drug regulatory authorities (e.g., the Food and Drug Administration (FDA) and Therapeutic Goods Administration (TGA)) for other…

Artificial Intelligence · Computer Science 2023-06-27 Chaarvi Bansal , Rohitash Chandra , Vinti Agarwal , P. R. Deepa

Drug repositioning-a promising strategy for discovering new therapeutic uses for existing drugs-has been increasingly explored in the computational science literature using biomedical databases. However, the technological potential of drug…

Artificial Intelligence · Computer Science 2024-07-25 Yongseung Jegal , Jaewoong Choi , Jiho Lee , Ki-Su Park , Seyoung Lee , Janghyeok Yoon

Bringing a novel drug from the original idea to market typically requires more than ten years and billions of dollars. To alleviate the heavy burden, a natural idea is to reuse the approved drug to treat new diseases. The process is also…

Machine Learning · Computer Science 2024-07-03 Yingzhou Lu , Yaojun Hu , Chenhao Li

The extraction of biomedical data has significant academic and practical value in contemporary biomedical sciences. In recent years, drug repositioning, a cost-effective strategy for drug development by discovering new indications for…

Machine Learning · Computer Science 2025-01-20 Enqiang Zhu , Xiang Li , Chanjuan Liu , Nikhil R. Pal

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

Drug recommendation (DR) systems aim to support healthcare professionals in selecting appropriate medications based on patients' medical conditions. State-of-the-art approaches utilize deep learning techniques for improving DR, but fall…

Information Retrieval · Computer Science 2025-11-03 Yu Lin , Zhen Jia , Philipp Christmann , Xu Zhang , Shengdong Du , Tianrui Li

Graph Machine Learning (GML) is receiving growing interest within the pharmaceutical and biotechnology industries for its ability to model biomolecular structures, the functional relationships between them, and integrate multi-omic datasets…

Drug repurposing is an effective strategy to identify new uses for existing drugs, providing the quickest possible transition from bench to bedside. Existing methods for drug repurposing that mainly focus on pre-clinical information may…

Applications · Statistics 2021-04-14 Ruoqi Liu , Lai Wei , Ping Zhang

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…

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